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m-(1-Cyanoethyl)benzoic acid

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Name

m-(1-Cyanoethyl)benzoic acid

EINECS 226-897-0
CAS No. 5537-71-3 Density 1.204 g/cm3
PSA 61.09000 LogP 1.84098
Solubility N/A Melting Point 143-148 ºC
Formula C10H9NO2 Boiling Point 355.8 ºC at 760 mmHg
Molecular Weight 175.187 Flash Point 169 ºC
Transport Information N/A Appearance White crystalline powder
Safety 26-36/37/38 Risk Codes 22-41-43
Molecular Structure Molecular Structure of 5537-71-3 (m-(1-Cyanoethyl)benzoic acid) Hazard Symbols HarmfulXn
Synonyms

Benzoicacid, m-(1-cyanoethyl)- (7CI,8CI);2-(3-Carboxyphenyl)propionitrile;3-(1-Cyanoethyl)benzoic acid;NSC 113992;

Article Data 5

m-(1-Cyanoethyl)benzoic acid 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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sulfuric acid In methanol89%
271-89-6

1-benzofurane

5537-71-3

2-(3-carboxyphenyl)propanenitrile

891658-41-6

2-[3-(benzofuran-2-carbonyl)phenyl] propionitrile

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With 1-methyl-pyrrolidin-2-one In tetrahydrofuran; N,N-dimethyl-formamide58%
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
ConditionsYield
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
ConditionsYield
With polymer-bound EDC 1.) CH2Cl2, room temperature, 30 min, 2.) 50 deg C; Yield given. Multistep reaction;

m-(1-Cyanoethyl)benzoic acid 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 

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