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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 | Hazard Symbols | Xn | |
Synonyms |
Benzoicacid, m-(1-cyanoethyl)- (7CI,8CI);2-(3-Carboxyphenyl)propionitrile;3-(1-Cyanoethyl)benzoic acid;NSC 113992; |
Article Data | 5 |
3-(cyanomethyl)benzoic acid
N,N-dimethyl-formamide
2-(3-carboxyphenyl)propanenitrile
Conditions | Yield |
---|---|
With dimethylamine borane; sodium t-butanolate at 80℃; for 0.833333h; Inert atmosphere; | 58% |
2-(3-carboxyphenyl)propanenitrile
3-(1-cyanoethyl)benzoyl chloride
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; |
2-(3-carboxyphenyl)propanenitrile
2-(3-carboxyphenyl)propionic acid
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% |
methanol
2-(3-carboxyphenyl)propanenitrile
2-<3-(carboxymethyl)phenyl>propionitrile
Conditions | Yield |
---|---|
With sulfuric acid at 65℃; for 10h; Inert atmosphere; | 96% |
With acetyl chloride for 18h; Reflux; |
2-(3-carboxyphenyl)propanenitrile
2-<3-(carboxymethyl)phenyl>propionitrile
Conditions | Yield |
---|---|
With sulfuric acid In methanol | 89% |
1-benzofurane
2-(3-carboxyphenyl)propanenitrile
2-[3-(benzofuran-2-carbonyl)phenyl] propionitrile
Conditions | Yield |
---|---|
With trifluoroacetic anhydride In acetonitrile for 5h; | 65% |
4-(4-chloro-1H-imidazol-1-yl)-3-methoxybenzenamine
2-(3-carboxyphenyl)propanenitrile
N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-3-(1-cyanoethyl)benzamide
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% |
oxalyl dichloride
N-[6-(5-amino-2-methoxyphenoxy)imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
2-(3-carboxyphenyl)propanenitrile
3-(1-cyanoethyl)-N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-4-methoxyphenyl]benzamide
Conditions | Yield |
---|---|
With 1-methyl-pyrrolidin-2-one In tetrahydrofuran; N,N-dimethyl-formamide | 58% |
di-tert-butyl dicarbonate
2-(3-carboxyphenyl)propanenitrile
3-{2-[(tert-butoxycarbonyl)amino]-1-methyl-ethyl}-benzoic acid
Conditions | Yield |
---|---|
With hydrogen; triethylamine; nickel In tetrahydrofuran at 20℃; | 57% |
Conditions | Yield |
---|---|
With polymer-bound EDC 1.) CH2Cl2, room temperature, 30 min, 2.) 50 deg C; Yield given. Multistep reaction; |
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