[ CAS No. 119-67-5 ] {[proInfo.proName]}

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2D 3D

Structure of 119-67-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 119-67-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 119-67-5 ]

SDS Specification

Alternatived Products of [ 119-67-5 ]

Product Details of [ 119-67-5 ]

CAS No. :	119-67-5	MDL No. :	MFCD00003336
Formula :	C₈H₆O₃	Boiling Point :	-
Linear Structure Formula :	(CHO)C₆H₄COOH	InChI Key :	DYNFCHNNOHNJFG-UHFFFAOYSA-N
M.W :	150.13	Pubchem ID :	8406
Synonyms :

Calculated chemistry of [ 119-67-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.79
TPSA :	54.37 ?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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.33 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.0 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.99 mg/ml ; 0.0199 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 119-67-5 ]

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 [ 119-67-5 ]

* 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 [ 119-67-5 ]
Downstream synthetic route of [ 119-67-5 ]

[ 119-67-5 ] Synthesis Path-Upstream 1~1

1
[ 119-67-5 ]
[ 20361-09-5 ]

Yield	Reaction Conditions	Operation in experiment
34%	With hydrogenchloride In methanol; water	EXAMPLE 1 [1H]-Isoindolin-1-one-3-carboxylic acid Ammonia gas was bubbled into a cooled (10°-15° C.) solution of 10 g (0.0666 mole) of phthalaldehydic acid in 100 ml of methanol for 10 minutes, and the solution allowed to stir at room temperature for one hour. To the stirred solution was added a solution of 3.26 g (0.0666 mole) of sodium cyanide in 100 ml of water over a 15 minute period. After stirring at room temperature for one hour, most of the methanol was removed in vacuo and the resulting yellow solution was treated dropwise with 80 ml of 6 N hydrochloric acid over a 10 minute period, producing a transient precipitate followed by redissolution. The solution was heated at 100° C. for 1.5 hours, producing a thick yellow precipitate. The mixture was cooled to room temperature, the yellow solid filtered and washed with water and acetone. The resulting solid was recrystallized from water, 4.14 g (34percent yield), m.p. 153°-154° C. The product displayed physical properties in complete agreement with those described in the literature, Darapsky, et al., J. Prakt. Chem., 146, 307 (1936).

Reference： [1] Patent: US4730056, 1988, A,

[ 119-67-5 ] Synthesis Path-Downstream 1~10

1
[ 2078-71-9 ]
[ 119-67-5 ]
[ 100061-11-8 ]

Reference： [1]Patent: US2819286,1958,

2
[ 119-67-5 ]
[ 349552-70-1 ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 2545 - 2554

3
[ 1029634-31-8 ]
[ 871826-12-9 ]
[ 119-67-5 ]
[ 1198116-89-0 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 6866 - 6880

4
[ 1029634-31-8 ]
[ 119-67-5 ]
[ 199296-39-4 ]
[ 1198117-14-4 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 6866 - 6880

5
[ 4139-61-1 ]
[ 119-67-5 ]
[ 1443462-17-6 ]

Reference： [1]Synthesis,2013,vol. 45,p. 1181 - 1190

6
[ 4139-61-1 ]
[ 119-67-5 ]
[ 1428965-46-1 ]

Reference： [1]Green Chemistry,2013,vol. 15,p. 896 - 900

7
[ 150969-56-5 ]
[ 119-67-5 ]
2-((1-oxo-5-(trifluoromethyl)-1,3-dihydro-2H-inden-2-ylidene)methyl)benzoic acid [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2016,vol. 55,p. 13180 - 13183
Angew. Chem.,2016,vol. 128,p. 13374 - 13377,4

8
[ 22312-62-5 ]
[ 119-67-5 ]
C₂₂H₁₆N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	With choline chloride; toluene-4-sulfonic acid; at 20℃; for 1h;Green chemistry;	General procedure: To a mixture of 2-formylbenzoic acid (1; 1 mmol) and the appropriate amine 2, 4, or 6 (1 mmol) was added the DES (1.5 g), prepared from ChCl and TsOH.31 The resulting mixture was stirred at r.t. until the starting materials were completely consumed (TLC). The reaction mass was then diluted with H2O (5mL), and the desired product, obtained as a precipitate, was isolated by filtration and crystallized from the appropriate solvent.The filtrate was evaporated under vacuum at 70 C for 2 h, and the residual DES was reused in further reaction cycles.

Reference： [1]Synlett,2016,vol. 27,p. 2807 - 2810

9
[ 119-67-5 ]
[ 32202-61-2 ]

Reference： [1]Patent: CN110105222,2019,A

10
[ 157869-15-3 ]
[ 119-67-5 ]
3-(2-(4-methoxyphenyl)-1H-indole-1-yl)isobenzofuran-1(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With palladium diacetate; In toluene; at 100℃; for 6h;Microwave irradiation;	Preparation method of the above compound III-21 provided in this example:Add 223 mg (about 1 mmol) of 2-((4-methoxyphenyl) ethynyl) aniline and 225 mg (about 1.5 mmol) of o-carboxybenzaldehyde to a microwave reaction tube.2 mg (about 1 mol%) of the catalyst palladium acetate and 1 mL of the solvent toluene, and then the microwave reaction tube was sealed.After stirring at 100 C for 6 hours, the solvent toluene was distilled off under reduced pressure, and purified by column chromatography using petroleum ether / ethyl acetate as an eluent.291 mg of white solid product III-21 was obtained with a yield of 82%.

Reference： [1]Patent: CN110642844,2020,A .Location in patent: Paragraph 0083-0085
[2]Organic Letters,2020,vol. 22,p. 814 - 817

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 119-67-5 ]

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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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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.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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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.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
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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P334	Immerse in cool water/wrap n wet bandages.
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P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
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:
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P373	DO NOT fight fire when fire reaches explosives.
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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
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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:
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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
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P413
P420	Store away from other materials.
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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.
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P501	Dispose of contents/container to ...
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Physical hazards
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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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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
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H261	In contact with water releases flammable gas
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H373	May cause damage to organs through prolonged or repeated exposure
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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. 119-67-5 ] {[proInfo.proName]}

Quality Control of [ 119-67-5 ]

Related Doc. of [ 119-67-5 ]

Product Details of [ 119-67-5 ]

Calculated chemistry of [ 119-67-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 119-67-5 ]

Application In Synthesis of [ 119-67-5 ]

[ 119-67-5 ] Synthesis Path-Upstream 1~1

[ 119-67-5 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 119-67-5 ]

Aryls

Aldehydes

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 119-67-5 ]