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Benzenepropanoic acid,3-cyano- (42287-97-8)

Identification
Name:Benzenepropanoic acid,3-cyano-
Synonyms:3-(3-Cyanophenyl)propanoicacid;3-(3-Cyanophenyl)propionic acid;3-Cyanohydrocinnamic acid;
CAS:42287-97-8
Molecular Formula: C10H9NO2
Molecular Weight: 175.184
Molecular Structure: (C10H9NO2) 3-(3-Cyanophenyl)propanoicacid;3-(3-Cyanophenyl)propionic acid;3-Cyanohydrocinnamic acid;
Properties
Density:1.21 g/cm3
Refractive index:1.564
Water Solubility:at 25 deg C (mg/L): 2133
Solubility:at 25 deg C (mg/L): 2133
Specification:

The CAS register number of 3-Cyanobenzenepropanoic acid is 42287-97-8. It also can be called as Benzenepropanoic acid,3-cyano- and the systematic name about this chemical is 3-(3-cyanophenyl)propanoic acid. The molecular formula about this chemical is C10H9NO2 and the molecular weight is 175.18.

Physical properties about 3-Cyanobenzenepropanoic acid are: (1)ACD/LogP: 1.28; (2)ACD/LogD (pH 5.5): 0.26; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11.28; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 61.09Å2; (11)Index of Refraction: 1.564; (12)Molar Refractivity: 46.85 cm3; (13)Molar Volume: 143.9 cm3; (14)Polarizability: 18.57x10-24cm3; (15)Surface Tension: 55.9 dyne/cm; (16)Enthalpy of Vaporization: 62.79 kJ/mol; (17)Boiling Point: 350.4 °C at 760 mmHg; (18)Vapour Pressure: 1.64E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CCc1cccc(c1)C#N
(2)InChI: InChI=1/C10H9NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-3,6H,4-5H2,(H,12,13)
(3)InChIKey: GZVGDSHPRRFWFQ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H9NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-3,6H,4-5H2,(H,12,13)
(5)Std. InChIKey: GZVGDSHPRRFWFQ-UHFFFAOYSA-N

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