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2-Chloro-4-methylbenzoic acid

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Name

2-Chloro-4-methylbenzoic acid

EINECS N/A
CAS No. 7697-25-8 Density 1.31 g/cm3
PSA 37.30000 LogP 2.34660
Solubility N/A Melting Point 195 °C
Formula C8H7ClO2 Boiling Point 303.5 °C at 760 mmHg
Molecular Weight 170.595 Flash Point 137.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 7697-25-8 (2-CHLORO-4-METHYLBENZOIC ACID) Hazard Symbols Xi
Synonyms

p-Toluicacid, 2-chloro- (6CI,7CI,8CI);2-Chloro-4-methylbenzoic acid;2-Chloro-p-toluicacid;

Article Data 10

2-Chloro-4-methylbenzoic acid Specification

The Benzoicacid, 2-chloro-4-methyl-, with the CAS registry number 7697-25-8, has the systematic name of 2-chloro-4-methylbenzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H7ClO2.

The characteristics of Benzoicacid, 2-chloro-4-methyl- are as followings: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.25; (4)ACD/LogD (pH 7.4): -0.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.05; (8)ACD/KOC (pH 7.4): 1; (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: 137.4 °C; (20)Enthalpy of Vaporization: 57.43 kJ/mol; (21)Boiling Point: 303.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000407 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1Cl)C
(2)InChI: InChI=1/C8H7ClO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
(3)InChIKey: MYJUBDJLKREUGU-UHFFFAOYAH

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