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67990-01-6

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Basic Information
CAS No.: 67990-01-6
Name: 5-Chloro-2-methylcyclohexanecarboxylic acid
Molecular Structure:
Molecular Structure of 67990-01-6 (5-Chloro-2-methylcyclohexanecarboxylic acid)
Formula: C8H13ClO2
Molecular Weight: 176.6406
Synonyms: 5-Chloro-2-methylcyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid,5-chloro-2-methyl-;
EINECS: 268-025-1
Density: 1.17 g/cm3
Boiling Point: 292.4 °C at 760 mmHg
Flash Point: 130.6 °C
PSA: 37.30000
LogP: 2.11460
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  • 5-Chloro-2-methylcyclohexanecarboxylic acid

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    5-Chloro-2-methylcyclohexanecarboxylic acid

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Specification

The 5-Chloro-2-methylcyclohexanecarboxylic acid with CAS registry number of 67990-01-6 is also called Cyclohexanecarboxylic acid,5-chloro-2-methyl-. The IUPAC name is 5-Chloro-2-hydroxybenzene-1,3-dicarbaldehyde. Its EINECS registry number is 268-025-1. In addition, the formula is C8H13ClO2 and the molecular weight is 176.6406.

Physical properties about this chemical are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 2.47; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 36.17; (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: 1.489; (14)Molar Refractivity: 43.45 cm3; (15)Molar Volume: 150.4 cm3; (16)Polarizability: 17.22 ×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 130.6 °C; (20)Enthalpy of Vaporization: 58.52 kJ/mol; (21)Boiling Point: 292.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000455 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC1CC(C(=O)O)C(C)CC1
(2)InChI: InChI=1/C8H13ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
(3)InChIKey: RSDARHRNBUATQI-UHFFFAOYAT