(4-CHLOROMETHYLPHENYL)ACETIC ACID

The 2-(4-Chlorophenyl)propanoic acid, with the CAS registry number 938-95-4 and EINECS registry number 213-351-1, is also called benzeneacetic acid, 4-chloro-α-methyl-. It belongs to the following product categories: Organic acids; C9; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C₉H₉ClO₂.

The characteristics of 2-(4-Chlorophenyl)propanoic acid are as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): -0.63; (5)ACD/BCF (pH 5.5): 2.11; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.28; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 46.89 cm³; (15)Molar Volume: 146 cm³; (16)Polarizability: 18.59×10^-24cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.263 g/cm³; (19)Flash Point: 133.6 °C; (20)Enthalpy of Vaporization: 56.73 kJ/mol; (21)Boiling Point: 297.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00061 mmHg at 25°C.

Preparation of 2-(4-Chlorophenyl)propanoic acid: This chemical can be prepared by carbon dioxide and 1-chloro-4-(1-chloro-ethyl)-benzene. The reaction will need reagent Al-anode, and the menstruum dimethylformamide. The reaction also need electrocarboxylation with temperature of 20°C, and the yield is about 88%. 

Uses of 2-(4-Chlorophenyl)propanoic acid: It can be used to produce a-(4-Chlor-3-nitrophenyl)propionsaure. This reaction will need reagent H₂SO₄ and HNO₃. The reaction time is 2 hours with temperature of 5°C, and the yield is about 94%.   

You should be cautious while dealing with this chemical. It irritates to eyes, and may cause sensitization by skin contact. What's more, it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1)C(C(=O)O)C
(2)InChI: InChI=1/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
(3)InChIKey: YOZILQVNIWNPFP-UHFFFAOYAT