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| CAS No.: | 1467-86-3 |
|---|---|
| Name: | 6-Methylbenzo[b]thiophene-2-carboxylic acid |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C10H8O2S |
| Molecular Weight: | 192.238 |
| Synonyms: | 6-Methylbenzo[b]thiophene-2-carboxylic acid; |
| Density: | 1.355 g/cm3 |
| Melting Point: | 243-244 °C |
| Boiling Point: | 386.1 °C at 760 mmHg |
| Flash Point: | 187.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 65.54000 |
| LogP: | 2.90790 |
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- Total:32 Page 1 of 1 1
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Specification
The Benzo[b]thiophene-2-carboxylic acid, 6-methyl-, with the CAS registry number 1467-86-3, is also known as 6-Methylbenzo[b]thiophene-2-carboxylic acid. This chemical's molecular formula is C10H8O2S and molecular weight is 192.2343. What's more, its systematic name is called 6-Methyl-1-benzothiophene-2-carboxylic acid.
Physical properties about Benzo[b]thiophene-2-carboxylic acid, 6-methyl- are: (1)ACD/LogP: 4.44; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 16.87; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 74.95; (8)ACD/KOC (pH 7.4): 5.29; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.54 Å2; (13)Index of Refraction: 1.69; (14)Molar Refractivity: 54.23 cm3; (15)Molar Volume: 141.8 cm3; (16)Polarizability: 21.5×10-24 cm3; (17)Surface Tension: 59.5 dyne/cm; (18)Density: 1.355 g/cm3; (19)Flash Point: 187.3 °C; (20)Enthalpy of Vaporization: 66.98 kJ/mol; (21)Boiling Point: 386.1 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-06 mmHg at 25 °C; (23)Melting Point: 243-244 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c1cc2ccc(C)cc2s1
(2) InChI: InChI=1/C10H8O2S/c1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h2-5H,1H3,(H,11,12)
(3) InChIKey: KQRBOHOKLNORTA-UHFFFAOYAU