4-(CYANOMETHYL)BENZOIC ACID

The Benzoic acid,4-(cyanomethyl)-, with the CAS registry number 50685-26-2, has the systematic name and IUPAC name of 4-(cyanomethyl)benzoic acid. It belongs to the following product categories: Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C₉H₇NO₂.

The characteristics of Benzoic acid,4-(cyanomethyl)- are as followings: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.35; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 50.09 Å²; (11)Index of Refraction: 1.579; (12)Molar Refractivity: 42.64 cm³; (13)Molar Volume: 128.1 cm³; (14)Polarizability: 16.9×10^-24cm³; (15)Surface Tension: 58.3 dyne/cm; (16)Density: 1.257 g/cm³; (17)Flash Point: 172.5 °C; (18)Enthalpy of Vaporization: 64.09 kJ/mol; (19)Boiling Point: 361.6 °C at 760 mmHg; (20)Vapour Pressure: 7.34E-06 mmHg at 25°C. 

Preparation of Benzoic acid,4-(cyanomethyl)-: This chemical can be prepared by 4-bromomethyl-benzoic acid and hydrocyanic acid; sodium salt. The reaction will need menstruum H₂O. The reaction time is 12 hours with heating, and the yield is 79%.

Uses of Benzoic acid,4-(cyanomethyl)-: It can be used to produce (4-carboxy-phenyl)-acetic acid. This reaction will need reagrent aq. H₂SO₄. The reaction time is 6 hours with heating, and the yield is about 90%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCc1ccc(cc1)C(=O)O
(2)InChI: InChI=1/C9H7NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5H2,(H,11,12)
(3)InChIKey: RSGBXCFAYHOKQZ-UHFFFAOYAD