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4-Chloro-3-methylbenzoic acid

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Name

4-Chloro-3-methylbenzoic acid

EINECS N/A
CAS No. 7697-29-2 Density 1.31 g/cm3
PSA 37.30000 LogP 2.34660
Solubility N/A Melting Point 216 °C
Formula C8H7ClO2 Boiling Point 299 °C at 760 mmHg
Molecular Weight 170.595 Flash Point 134.6 °C
Transport Information N/A Appearance white or reddish crystal powder
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 7697-29-2 (4-Chloro-3-methylbenzoic acid) Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms

m-Toluicacid, 4-chloro- (6CI,7CI,8CI);4-Chloro-m-toluicacid;NSC 137157;4-chloro-3-methylbenzoic acid;Benzoic acid, 4-chloro-3-methyl-;

Article Data 7

4-Chloro-3-methylbenzoic acid Specification

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

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