CAS No.5537-71-3,m-(1-Cyanoethyl)benzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5537-71-3
Name:	m-(1-Cyanoethyl)benzoic acid
Article Data:	5

Formula:	C₁₀H₉NO₂
Molecular Weight:	175.187
Synonyms:	Benzoicacid, m-(1-cyanoethyl)- (7CI,8CI);2-(3-Carboxyphenyl)propionitrile;3-(1-Cyanoethyl)benzoic acid;NSC 113992;
EINECS:	226-897-0
Density:	1.204 g/cm³
Melting Point:	143-148 ºC
Boiling Point:	355.8 ºC at 760 mmHg
Flash Point:	169 ºC
Appearance:	White crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22-41-43
Safety:	26-36/37/38
PSA:	61.09000
LogP:	1.84098

Synthetic route

: 5689-33-8
3-(cyanomethyl)benzoic acid

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

Conditions

Conditions	Yield
With dimethylamine borane; sodium t-butanolate at 80℃; for 0.833333h; Inert atmosphere;	58%

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 42872-29-7
3-(1-cyanoethyl)benzoyl chloride

Conditions

Conditions	Yield
With thionyl chloride for 3h; Heating / reflux;	100%
With thionyl chloride Heating;
With thionyl chloride for 3h; Heating;
With thionyl chloride at 0 - 80℃; for 2h; Inert atmosphere;
With thionyl chloride at 0 - 80℃; for 2h;

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 68432-95-1
2-(3-carboxyphenyl)propionic acid

Conditions

Conditions	Yield
With sodium hydroxide for 5h; Heating;	97%
With water; sodium hydroxide for 7h; Reflux;	94.9%
With hydrogenchloride In 1,4-dioxane for 5h; Heating;	92%

: 67-56-1
methanol

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 146257-39-8
2-<3-(carboxymethyl)phenyl>propionitrile

Conditions

Conditions	Yield
With sulfuric acid at 65℃; for 10h; Inert atmosphere;	96%
With acetyl chloride for 18h; Reflux;

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 146257-39-8
2-<3-(carboxymethyl)phenyl>propionitrile

Conditions

Conditions	Yield
With sulfuric acid In methanol	89%

: 271-89-6
1-benzofurane

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 891658-41-6
2-[3-(benzofuran-2-carbonyl)phenyl] propionitrile

Conditions

Conditions	Yield
With trifluoroacetic anhydride In acetonitrile for 5h;	65%

: 1235491-93-6
4-(4-chloro-1H-imidazol-1-yl)-3-methoxybenzenamine

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 1555543-90-2
N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-3-(1-cyanoethyl)benzamide

Conditions

Conditions	Yield
Stage #1: 2-(3-carboxyphenyl)propanenitrile With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 20℃; for 0.166667h; Stage #2: 4-(4-chloro-1H-imidazol-1-yl)-3-methoxybenzenamine In dichloromethane at 20℃; for 4h;	59%

: 79-37-8
oxalyl dichloride

: 1005780-08-4
N-[6-(5-amino-2-methoxyphenoxy)imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 1005786-40-2
3-(1-cyanoethyl)-N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-4-methoxyphenyl]benzamide

Conditions

Conditions	Yield
With 1-methyl-pyrrolidin-2-one In tetrahydrofuran; N,N-dimethyl-formamide	58%

...Expand

: 24424-99-5
di-tert-butyl dicarbonate

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: 1011293-78-9
3-{2-[(tert-butoxycarbonyl)amino]-1-methyl-ethyl}-benzoic acid

Conditions

Conditions	Yield
With hydrogen; triethylamine; nickel In tetrahydrofuran at 20℃;	57%

: 2835-78-1
3-amino benzophenone

: 5537-71-3
2-(3-carboxyphenyl)propanenitrile

: N-(3-Benzoyl-phenyl)-3-(cyano-methyl-methyl)-benzamide

Conditions

Conditions	Yield
With polymer-bound EDC 1.) CH2Cl2, room temperature, 30 min, 2.) 50 deg C; Yield given. Multistep reaction;

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Specification

The m-(1-Cyanoethyl)benzoic acid, with the CAS registry number 5537-71-3, has the IUPAC name of 3-(1-cyanoethyl)benzoic acid. And its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Organic acids; (intermediate of ketoprofen); C10; Carbonyl Compounds; Carboxylic Acids.

The physical properties of this chemical are as below: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): -1.5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.35; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.09; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 47.28 cm³; (15)Molar Volume: 145.4 cm³; (16)Polarizability: 18.74 ×10^-24 cm³; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.204 g/cm³; (19)Flash Point: 169 °C; (20)Enthalpy of Vaporization: 63.41 kJ/mol; (21)Boiling Point: 355.8 °C at 760 mmHg; (22)Vapour Pressure: 1.12E-05 mmHg at 25°C; (23)Exact Mass: 175.063329; (24)MonoIsotopic Mass: 175.063329; (25)Topological Polar Surface Area: 61.1; (26)Heavy Atom Count: 13; (27)Complexity: 241.

When you are dealing with this chemical, you should be much more cautious. For being a kind of harmful chemical, it may cause damage to health and it will be very dangerous if swallowed. And it may cause sensitisation by skin contact and will have risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and wear the suitable respiratory equipment if in case of insufficient ventilation. In addition, if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C#N)C1=CC=CC(=C1)C(=O)O
(2)InChI: InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
(3)InChIKey: IRYIYPWRXROPSX-UHFFFAOYSA-N