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| CAS No.: | 1042-81-5 |
|---|---|
| Name: | 2-Methyl-5-chloro benzoic acid |
| Molecular Structure: | |
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| Formula: | C8H7ClO2 |
| Molecular Weight: | 170.59 |
| Synonyms: | 2-METHYL-5-CHLOROBENZOIC ACID;5-Ethyl-6,7-dihydrobenzo[6,7]furo[3,4:5,6]cyclohepta[1,2-b]quinoline |
| Density: | 1.31 g/cm3 |
| Melting Point: | 118 °C |
| Boiling Point: | 293.5 °C at 760 mmHg |
| Flash Point: | 131.3 °C |
| PSA: | 26.03000 |
| LogP: | 5.30900 |
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Specification
The Benzoic acid, 5-chloro-2-methyl-is an organic compound with the formula C8H7ClO2. The systematic name of this chemical is 5-chloro-2-methylbenzoic acid and the CAS registry number is 1042-81-5. In addition, the molecualr weight is 170.59.
The other characteristics of Benzoic acid, 5-chloro-2-methyl- can be summarized as: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 0.28; (5)ACD/BCF (pH 5.5): 2.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.98; (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: 17×10-24 cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 131.3 °C; (20)Enthalpy of Vaporization: 56.3 kJ/mol; (21)Boiling Point: 293.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000782 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(C(=O)O)c(cc1)C
2. InChI:InChI=1/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
3. InChIKey:CSAPESWNZDOAFU-UHFFFAOYAO
4. Std. InChI:InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
5. Std. InChIKey:CSAPESWNZDOAFU-UHFFFAOYSA-N