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[ CAS No. 121-01-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 121-01-7

Chemical Structure| 121-01-7

Structure of 121-01-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 121-01-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 121-01-7 ]

SDS Specification

Alternatived Products of [ 121-01-7 ]

Product Citations

Product Details of [ 121-01-7 ]

CAS No. :	121-01-7	MDL No. :	MFCD00007365
Formula :	C₇H₅F₃N₂O₂	Boiling Point :	-
Linear Structure Formula :	(CF₃)(NO₂)C₆H₃NH₂	InChI Key :	HOTZLWVITTVZGY-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	67128
Synonyms :

Calculated chemistry of [ 121-01-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.67
TPSA :	71.84 ?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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.661 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.196 mg/ml ; 0.000953 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.0 mg/ml ; 0.00488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 121-01-7 ]

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

Application In Synthesis of [ 121-01-7 ]

* 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.

Downstream synthetic route of [ 121-01-7 ]

[ 121-01-7 ] Synthesis Path-Downstream 1~5

1
[ 121-01-7 ]
[ 400-66-8 ]

Yield	Reaction Conditions	Operation in experiment
91%	With bromine; In acetic acid; at 120℃; for 2.5h;	Bromine (0.60 mL) dissolved in acetic acid (11 mL) was added dropwise to a solution of 4-nitro-2-trifluoromethyl-phenylamine (2.4 g) in acetic acid (12 mL). The reaction mixture was heated to 120C for 2l/2 hours, poured into water (400 mL) and filtered. The collected solid was washed with water (200 mL) and dried in vacuo to furnish 3.03 g (91% yield) of the title compound as a yellow solid NMR (500 MHz, DMSO-d6): 7.08 (s, 2H), 8.23 (d, 1H), 8.51 (d, 1H).
91%	With bromine; acetic acid; at 120℃; for 2.5h;	2-Bromo-4-nitro-6-trifluoromethyl-phenylamine.; Bromine (0.60 mL) dissolved in acetic acid (11 mL) was added dropwise to a solution of 4-nitro-2-trifluoromethyl-phenylarnine (2.4 g) in acetic acid (12 mL). The reaction mixture was heated to 120 C for 21A hours, poured into water (400 mL) and filtered. The collected solid was washed with water (200 mL) and dried in vacuo to furnish 3.03 g (91% yield) of the title compound as a yellow solid. 1H NMR (500 MHz, DMSOd6): 7.08 (s, 2H), 8.23 (d, IH), 8.51 (d, IH).

Reference： [1]Journal of Chemical Research,2013,vol. 37,p. 197 - 200
[2]Patent: WO2005/87754,2005,A1 .Location in patent: Page/Page column 41
[3]Patent: WO2006/29623,2006,A1 .Location in patent: Page/Page column 58
[4]Journal of Organic Chemistry,1983,vol. 48,p. 2321 - 2327
[5]Industrial and Engineering Chemistry,1953,vol. 45,p. 1730,1732
Industrial and Engineering Chemistry,1954,vol. 46,p. 2213,2218, 2219

2
[ 121-01-7 ]
[ 19230-50-3 ]

Reference： [1]Journal of the Chemical Society,1951,p. 3459,3463
Journal of the Chemical Society,1954,p. 1071,1074

3
potassium tetracyanonickelate (K₂ NiCN₄) [ No CAS ]
[ 121-01-7 ]
[ 320-47-8 ]

Yield	Reaction Conditions	Operation in experiment
6.8 g (65%)	With hydrogenchloride; sodium nitrite; In water; sodium hydrogencarbonate; acetic acid;	a. 2-Cyano-5-nitrobenzotrifluoride A solution of 10.0 g (48.5 mmol) 2-amino-5-nitrobenzotrifluoride in 60 ml glacial acetic acid was added 200 ml 2N hydrochloric acid, and then at 0 C. diazotized with a solution of 3.36 g (48.6 mmol) sodium nitrite in 100 ml water. Stirring was continued at 0 C. for 1 h, and then at 25 C. a solution of 18 g (75 mmol) potassium tetracyanonickelate (K2 NiCN4) in 500 ml saturated sodium hydrogencarbonate was added dropwise. Extraction with ethyl acetate followed by distillation (95-100 C./0.5 mmHg) of the crude oil gave 6.8 g (65%) of 2-cyano-5-nitrobenzotrifluoride.

Reference： [1]Patent: US5061706,1991,A

4
[ 121-01-7 ]
[ 151-50-8 ]
[ 320-47-8 ]

Reference： [1]Patent: WO2004/13115,2004,A2 .Location in patent: Page/Page column 22

5
[ 121-01-7 ]
[ 404844-11-7 ]
N-{4-methyl-3-[4-(pyridin-3-yl)pyrimidin-2-ylamino]phenyl}-4-[4-nitro-2-(trifluoromethyl)phenylaminomethyl]benzamide [ No CAS ]

Reference： [1]Russian Journal of Organic Chemistry,2015,vol. 51,p. 101 - 109
Zh. Org. Khim.,2015,vol. 51,p. 104 - 111,8

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Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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Precautionary Statements-General
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P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
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P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P335	Brush off loose particles from skin.
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P337	If eye irritation persists:
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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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
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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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.
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P401
P402	Store in a dry place.
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P411
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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.
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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
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H221	Flammable gas
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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
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H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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Code	Phrase
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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
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H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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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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