[ CAS No. 31181-84-7 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 31181-84-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 31181-84-7 ]

SDS Specification

Alternatived Products of [ 31181-84-7 ]

Product Details of [ 31181-84-7 ]

CAS No. :	31181-84-7	MDL No. :	MFCD04117762
Formula :	C₇H₆F₃NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GVAFEGOUIQFLQH-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	3820787
Synonyms :

Calculated chemistry of [ 31181-84-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.37
TPSA :	33.12 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.25 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	12.0 mg/ml ; 0.0676 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.324 mg/ml ; 0.00183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Safety of [ 31181-84-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 31181-84-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 31181-84-7 ]
Downstream synthetic route of [ 31181-84-7 ]

[ 31181-84-7 ] Synthesis Path-Upstream 1~6

1
[ 124236-37-9 ]
[ 31181-84-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	at 0 - 20℃;	IV. (5-trifluoromethyl-2-pyridinyl)methanol To a solution of methyl 5-trifluoromethyl-pyridine-2-carboxylate (2 g, 9.75 mmol) in MeOH (30 mL) at 0°C was added NaB (738 mg, 19.5 mmol) portionwise. The mixture was stirred at room temperature for 2 h and concentrated. The residue was diluted with water (30 mL), acidified to pH~5 (IN HC1), extracted with EA (3 X 50 mL), dried, concentrated and purified by column chromatography on silica gel to give the title compound as a colorless oil (1.6 g, 93percent yield): 1H NMR (400 MHz, CDC1₃) δ ppm 8.82 (s, 1H), 7.90-7.92 (m, 1H), 7.40-7.42 (m, 1H), 4.82-4.83 (m, 2H), 3.44-3.46 (m, 1H); ES-LCMS m/z 178 ( +H)⁺.
82.2%	at 0 - 20℃; for 1 h;	Compound SM (1.0 g, 4.87 mmol) was dissolved in MeOH (15 mL). At 0 ° C, NaBH4 (368.9 mg, 9.75 mmol) was added portionwise with stirring. Reaction at room temperature for 1 hour. TLC showed the reaction was completed. The pH was adjusted to 5-6 with 1 M HCl solution and the EA extracted (20 mL x 3). The combined organic phases were dried over anhydrous sodium sulfate, filtered and concentrated to give the title compound (710.0 mg, 82.2percent).
72%	Stage #1: With sodium tetrahydroborate In ethanolHeating / reflux Stage #2: With water; ammonium chloride In ethanol at 20℃;	NaBH₄ (0.369 g, 9.75 mmol) was added to Example 34A (1 g, 5 mmol) in EtOH (40 mL). The suspension was heated at reflux overnight. The reaction was cooled to ambient temperature and quenched with saturated NH₄Cl solution. The mixture was diluted with water and extracted with EtOAc. The separated organic layer was washed with water and brine, dried (Na₂SO₄), filtered, and concentrated in vacuo. The crude product was chromatographed on silica gel (Analogix.(R). 25*40 column, 30percent-50percent EtOAc/hexanes eluant) to afford 0.62 g (72percent) of the title compound as a colorless oil. ¹H NMR (300 MHz, CDCl₃) δ 8.84 (s, 1H), 7.94 (dd, J=8.3, 2.1 1H), 7.43 (dd, J=8.2, 0.6 1H), 4.85 (d, J=5.2, 2H), 3.46 (t, J=5.3, 1H).

Reference： [1] Patent: WO2013/166621, 2013, A1, . Location in patent: Page/Page column 48
[2] Patent: CN106831840, 2017, A, . Location in patent: Paragraph 0102; 0103; 0104
[3] Patent: US2009/124666, 2009, A1, . Location in patent: Page/Page column 25-26

2
[ 67-56-1 ]
[ 100366-75-4 ]
[ 31181-84-7 ]

Reference： [1] Patent: US2015/232460, 2015, A1, . Location in patent: Paragraph 0663-0666

3
[ 541-41-3 ]
[ 80194-69-0 ]
[ 31181-84-7 ]

Yield	Reaction Conditions	Operation in experiment
0.12 g	Stage #1: With triethylamine In tetrahydrofuran at 0℃; for 0.166667 h; Stage #2: With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 1 h;	A solution of 728 5-(trifluoromethyl)pyridine-2-carboxylic acid (0.19 g, 1.0 mmol) in 20tetrahydrofuran (10 mL) was cooled to 0° C., 14 triethylamine (0.18 mL, 1.3 mmol) and 126 ethylchloroformate (0.11 mL, 1.1 mmol) were added and the mixture was stirred for 10 min. The reaction mixturewas filtered, to the filtrate were added 49 sodium tetrahydroborate (49 mg, 1.3 mmol) and one piece of ice,and the mixture was stirred at 0° C. for 1 hr. To the reaction mixture was added aqueous sodium hydroxidesolution and the mixture was stirred for 30 min, and extracted with dichloromethane. The organic layer waswashed with water, dried over sodium sulfate, and the desiccant was filtered off. The solvent was evaporatedto give the 729 title compound as a crudely purified product (0.12 g) MS (ESI) m/z 178 (M+H)+

Reference： [1] Patent: US2016/332999, 2016, A1, . Location in patent: Paragraph 0890; 0891

4
[ 31224-82-5 ]
[ 31181-84-7 ]

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 19, p. 6563 - 6585

5
[ 100366-75-4 ]
[ 31181-84-7 ]

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 19, p. 6563 - 6585

6
[ 50488-42-1 ]
[ 31181-84-7 ]

Reference： [1] Patent: WO2013/166621, 2013, A1,

[ 31181-84-7 ] Synthesis Path-Downstream 1~12

1
[ 856245-58-4 ]
[ 31181-84-7 ]
7,8-bis(4-chlorophenyl)-2-((5-(trifluoromethyl)pyridin-2-yl)methyl)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; toluene; at 20℃; for 0.5h;	To a solution of 7,8-bis(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one (100 mg, 0.28 mmol), prepared as described in Example 1, Ph3P (220 mg, 0.84 mmol) and <strong>[31181-84-7](5-trifluoromethyl-pyridin-2-yl)methanol</strong> (50 mg, 0.28 mmol) in THF (2.0 mL) was added 40 wt % diethyl azodicarboxylate (DEAD) solution in toluene (0.33 mL, 0.84 mmol) at RT under argon. The reaction was stirred at RT for 30 min. Water (5.0 mL) was then added and the resulting mixture was extracted with EtOAc (3×5 mL). The combined organic layers were washed with water (2×5 mL) followed by saturated aqueous NaCl (2×5 mL). The combined organic layers were concentrated under reduced pressure to obtain the crude product. This crude product was purified using reverse phase preparative HPLC to give the title compound 7,8-bis(4-chlorophenyl)-2-((5-(trifluoromethyl)pyridin-2-yl)methyl)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one (69.2 mg, 48%) as a yellow solid. MS (M+H)=516; 1H NMR (CDCl3): delta 8.83 (1H, s), 8.20 (1H, s), 7.93 (1H, d, J=8.2 Hz), 7.40 (1H, d, J=10.0 Hz), 7.26-7.34 (6H, m), 7.11 (2H, d, J=10.0 Hz), 5.47 (2H, s).

Reference： [1]Patent: US2005/143381,2005,A1 .Location in patent: Page/Page column 16

2
[ 31181-84-7 ]
[ 31224-82-5 ]

Yield	Reaction Conditions	Operation in experiment
74%	With Dess-Martin periodane; In dichloromethane; at 20℃; for 0.333333h;	A solution of Example 34B (3.89 g, 22.0 mmol) in CH2Cl2 (10 mL) was added to a deoxygenated solution of Dess-Martin periodinane (1,1,1-tris(acetyloxy)-1,1-dihydro-1,2-benziodoxol-3-(1H)-one, 10.3 g, 24.2 mmol) in CH2Cl2 (73 mL) in one portion. The reaction was stirred under nitrogen at ambient temperature for about 20 minutes after which a solid formed. The reaction was diluted with 50 mL CH2Cl2 and carefully quenched with approximately 30 mL of saturated NaHCO3 solution. The undissolved solid was filtered, and the filtrate was transferred to a separatory funnel. The aqueous phase was extracted with CH2Cl2, and the combined organic layer was washed with brine, dried over Na2SO4, filtered, and evaporated at reduced pressure to 50 mL. This solution was then loaded on silica gel (Analogix 40*150 column) and eluted with 25% to 50% EtOAc/hexanes. The result was 2.86 g (74%) of the title compound as a clear oil, which solidified on standing. 1H NMR (300 MHz, CDCl3) delta 10.15 (s, 1H), 9.06 (m, 1H), 8.15 (m, 1H), 8.09 (d, J=8.1, 1H).
	With manganese(IV) oxide; In chloroform; at 20℃; for 15h;Heating / reflux;	EXAMPLE 18; trans-N-[4-(4,5-Dichloro-imidazol-1-yl)-3-trifluoromethyl-phenyl]-3-(5-trifluoromethyl-pyridin-2-yl)-acrylamide (Cpd 235) A. To a solution of compound 18a (3.84 g, 21.7 mmol), in 25 mL CHCl3 was added manganese dioxide (MnO2) (8.04 g). After stirring at ambient temperature for 15 hours the suspension was heated at reflux under a nitrogen atmosphere for an additional 23 hours. The reaction mixture was filtered over a pad of celite and the filter cake washed with additional CHCl3. The filtrate was evaporated in vacuo to yield the product, compound 18b as an orange oil. MS: M+H+=175.8, 1H NMR (CDCl3): delta 10.15 (s, 1H), 9.06 (s, 1H), 8.17-8.06 (m, 2H).
		Intermediate 13: 2-[5-(Trifluoromethyl)pyridin-2-yl]methyl}cyclopentan-1-amine Step (i): 5-(Trifluoromethyl)pyridine-2-carbaldehyde Dess-Martin periodinane (CAS number 87413-09-0; 13.17 g, 31.10 mmol) was added to a solution of <strong>[31181-84-7][5-(trifluoromethyl)pyridin-2-yl]methanol</strong> (CAS number 31181-84-7; 5.00 g, 28.2 mmol) in DCM (60 ml). The reaction was stirred at room temperature for 18 hours and then a saturated solution of sodium thiosulfate (aq, 100 ml) was added. The reaction was stirred for 45 min at room temperature and then phases separated. The aqueous phase was further extracted with DCM (60 ml) and the combined organics were washed with a saturated solution of sodium bicarbonate (aq, 60 ml), filtered through a hydrophobic frit and concentrated in vacuo. The crude product was purified by column chromatography (silica, 0-20% ethyl acetate/petrol) to afford the title compound. MS ES+: 176

Reference： [1]Patent: US2009/124666,2009,A1 .Location in patent: Page/Page column 26
[2]Patent: US2006/223837,2006,A1 .Location in patent: Page/Page column 35
[3]Patent: US2015/232460,2015,A1 .Location in patent: Paragraph 0478-0480

3
[ 31181-84-7 ]
[ 1000773-62-5 ]

Yield	Reaction Conditions	Operation in experiment
86%	With phosphorus tribromide; In dichloromethane; at 0 - 20℃;	To an ice-cooled solution of (5-trifluoromethyl-pyridin-2-yl)-methanol (300 mg, 1.69 mmol) inDCM (10 mL) is added phosphoros tribromide (96 mul_, 1.02 mmol) and the reaction mixture is stirred for 2 h at room temperature. The reaction mixture is quenched with aqueous sodium bicarbonate solution and extracted with ethyl acetate. The organic layer is dried over MgSO4 and evaporated under reduced pressure.Yield: 350 mg (86% of theory); ESI Mass spectrum: [M+H]+ = 239Retention time HPLC: 1.37 min (method J).
77%	With 1H-imidazole; bromine; triphenylphosphine; In dichloromethane; for 3h;	2-(bromomethyl)-5-(trifluoromethyl)pyridine<strong>[31181-84-7][5-(trifluoromethyl)pyridin-2-yl]methanol</strong> (2.Og, 11.29 mmol) was dissolved in DCM (20 ml_) at r.t. Imidazole (824 mg, 11.9 mmol) was added and allowed to dissolve. Triphenylphosphine (3.36 g, 12.4 mmol) was then added and dissolved. Bromine (0.58 ml_, 11.3 mmol) was added last and stirred for 3 hours. The reaction was quenched water and extracted with dichloromethane (2x 25 ml_). The organics were dried with magnesium sulfate and concentrated. The crude product was purified by flash chromatography (heptanes:ethyl acetate) to give the title compound as a clear liquid (2.1 g, 8.75 mmol, 77%).
		Reference Production Example 2. In 70 mL of tetrahydrofuran, 4.44 g of (5- trifluoromethylpyridin-2-yl) methanol was dissolved and 1.9 mL of methanesulfonyl chloride and 3.5 mL of triethylamine were added dropwise at 00C. After stirring at the same temperature for 0.5 hours, 10% hydrochloric acid was added, followed by extraction with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and concentrated under reduced pressure, and then the resulting residue was dissolved in 30 mL of N, N-dimethylformamide. To the solution was added 4.4 g of lithium bromide at room temperature. The reaction mixture was heated to 90C and, after stirring for 10 minutes and returning to room temperature, 10% hydrochloric acid was added, followed by extraction with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and concentrated under reduced pressure, and then the resulting residue was subjected to column chromatography to obtain 1.68 g of 2- bromomethyl-5-trifluoromethylpyridine.1H-NMR (CDCl3, TMS) : delta (ppm) 8.84 (IH, s), 7.94 (IH, dd) ,7.59 (IH, d) , 4,59 (2H, s).

	With phosphorus tribromide; In dichloromethane; at 0 - 20℃; for 3h;	Step (ii): 2-(Bromomethyl)-5-(trifluoromethyl)pyridine To a solution of <strong>[31181-84-7][5-(trifluoromethyl)pyridin-2-yl]methanol</strong> (5.0 g, 28.24 mmol) in DCM (50 ml) was added tribromophosphane (0.58 g, 3.50 mmol) at 0 C. The reaction was allowed to warm to room temperature and stirred for 3 hours. The reaction was then poured into water (50 ml) and the organics were extracted with DCM (2×50 ml), washed with brine, dried over sodium sulfate and concentrated in vacuo to afford the title compound which was used without further purification. MS ES+: 240, 242
	With phosphorus tribromide; In dichloromethane; at 20℃; for 3h;	Intermediate 1 (390.0 mg, 2.2 mmol) was dissolved in DCM (10 mL). 0 C, a solution of PBr3 (387.0 mg, 1.43 mmol) in DCM (2 mL) was added dropwise. The reaction was carried out for 3 hours at room temperature. TLC showed the reaction was completed. The pH was adjusted to 6-7 with saturated NaHCO3 solution, H2O (15 mL) added and DCM extracted (15 mLx3). The combined organic phases were dried over anhydrous sodium sulfate, filtered and concentrated to give the title compound (450.0 mg, 80.0% purity, 68.1% yield).

Reference： [1]Patent: WO2009/103478,2009,A1 .Location in patent: Page/Page column 51
[2]Patent: WO2010/58318,2010,A1 .Location in patent: Page/Page column 78
[3]Patent: WO2009/25397,2009,A1 .Location in patent: Page/Page column 161-162
[4]Patent: US2015/232460,2015,A1 .Location in patent: Paragraph 0667-0668
[5]Patent: CN106831840,2017,A .Location in patent: Paragraph 0105; 0106; 0107

4
[ 31181-84-7 ]
[ 1301167-65-6 ]
[ 1301168-19-3 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 5820 - 5835

5
[ 31224-82-5 ]
[ 31181-84-7 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 6563 - 6585

6
[ 31181-84-7 ]
[ 1333170-17-4 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 6563 - 6585

7
[ 31181-84-7 ]
[ 128790-14-7 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 6563 - 6585

8
[ 100366-75-4 ]
[ 31181-84-7 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 6563 - 6585

9
[ 50488-42-1 ]
[ 31181-84-7 ]

Reference： [1]Patent: WO2013/166621,2013,A1

10
[ 31181-84-7 ]
[ 1184949-45-8 ]

Reference： [1]Patent: WO2013/166621,2013,A1

11
[ 31181-84-7 ]
1-(6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)amino]methyl}-3,4-dihydronaphthalen-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]methoxy}pyridin-2(1H)-one [ No CAS ]

Reference： [1]Patent: WO2013/166621,2013,A1

12
[ 31181-84-7 ]
1-{6-[(methylamino)methyl]-3,4-dihydronaphthalen-2-yl}-4-[5-(trifluoromethyl)pyridin-2-yl]methoxy}pyridin-2(1H)-one dihydro chloride [ No CAS ]

Reference： [1]Patent: WO2013/166621,2013,A1

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Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation

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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 31181-84-7 ] {[proInfo.proName]}

Quality Control of [ 31181-84-7 ]

Related Doc. of [ 31181-84-7 ]

Product Details of [ 31181-84-7 ]

Calculated chemistry of [ 31181-84-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 31181-84-7 ]

Application In Synthesis of [ 31181-84-7 ]

[ 31181-84-7 ] Synthesis Path-Upstream 1~6

[ 31181-84-7 ] Synthesis Path-Downstream 1~12

Technical Information

Related Functional Groups of [ 31181-84-7 ]

Fluorinated Building Blocks

Alcohols

Trifluoromethyls

Related Parent Nucleus of [ 31181-84-7 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 31181-84-7 ]

Related Parent Nucleus of
[ 31181-84-7 ]