4-cyanophenylacetic acid (5462-71-5)

The cas register number of 4-Cyanophenylacetic acid is 5462-71-5. It also can be called as Benzeneacetic acid, 4-cyano- and the Systematic name about this chemical is 2-(4-cyanophenyl)acetic acid.

Physical properties about 4-Cyanophenylacetic acid are: (1)ACD/LogP: 0.94 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.64 ; (4)ACD/LogD (pH 7.4): -2.35 ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.03; (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: 50.09Ų; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 42.22 cm³; (15)Molar Volume: 127.5 cm³; (16)Surface Tension: 59.1 dyne/cm; (17)Density: 1.26 g/cm³; (18)Flash Point: 168.6 °C; (19)Enthalpy of Vaporization: 63.34 kJ/mol; (20)Boiling Point: 355.2 °C at 760 mmHg; (21)Vapour Pressure: 1.17E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and irritating to eyes and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)Cc1ccc(C#N)cc1
2.InChI: InChI=1/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12) 
3.InChIKey: WEBXRQONNWEETE-UHFFFAOYAJ
4.Std. InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12).