4-Chloro-3-methylbenzoic acid

The Benzoic acid,4-chloro-3-methyl-, with the CAS registry number 7697-29-2, has the systematic name of 4-chloro-3-methylbenzoic acid. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Organic acids; Acids & Esters; Chlorine Compounds. And the molecular formula of the chemical is C₈H₇ClO₂.

The characteristics of Benzoic acid,4-chloro-3-methyl- are as followings: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 4.67; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40.25; (8)ACD/KOC (pH 7.4): 1.34; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 42.9 cm³; (15)Molar Volume: 130.1 cm³; (16)Polarizability: 17×10^-24cm³; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 134.6 °C; (20)Enthalpy of Vaporization: 56.91 kJ/mol; (21)Boiling Point: 299 °C at 760 mmHg; (22)Vapour Pressure: 0.000548 mmHg at 25°C.

Preparation of Benzoic acid,4-chloro-3-methyl-: This chemical can be prepared by 4,4'-dichloro-5,5'-dimethyl-2-nitrodiphenylmethane, and others production are 6-chloro-5-methyl-3-(4'-chloro-3'-methylphenyl)-2,1-benzisoxazole and 3,6-dichloro-2,7-dimethyl-10H-acridin-9-one. The reaction will need reagent H₂SO₄, and the menstruum ethanol. The reaction time is 5 hours with irradiation, and the yield is about 55%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, 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(C(=O)O)cc1C
(2)InChI: InChI=1/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
(3)InChIKey: MRUKIIWRMSYKML-UHFFFAOYAK