-
Name
3-Methylbenzothiophene-2-carboxylicacid
- EINECS
- CAS No. 3133-78-6
- Article Data12
- CAS DataBase
- Density 1.355 g/cm3
- Solubility
- Melting Point 241-244 °C
- Formula C10H8O2S
- Boiling Point 379.9 °C at 760 mmHg
- Molecular Weight 192.238
- Flash Point 183.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Methyl-benzo[b]thiophene-2-carboxylicacid;3-Methylbenzothiophene-2-carboxylic acid;
- PSA 65.54000
- LogP 2.90790
3-Methylbenzo[b]thiophene-2-carboxylic acid Specification
The CAS register number of 3-Methylbenzo[b]thiophene-2-carboxylic acid is 3133-78-6. It also can be called as Benzo[b]thiophene-2-carboxylicacid, 3-methyl- and the systematic name about this chemical is 3-methyl-1-benzothiophene-2-carboxylic acid. The molecular formula about this chemical is C10H8O2S and the molecular weight is 192.23432.
Physical properties about 3-Methylbenzo[b]thiophene-2-carboxylic acid are: (1)ACD/LogP: 4.52; (2)ACD/LogD (pH 5.5): 2.22; (3)ACD/LogD (pH 7.4): 1.33; (4)ACD/BCF (pH 5.5): 8.4; (5)ACD/BCF (pH 7.4): 1.08; (6)ACD/KOC (pH 5.5): 37.32; (7)ACD/KOC (pH 7.4): 4.81; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 54.54Å2; (12)Index of Refraction: 1.69; (13)Molar Refractivity: 54.23 cm3; (14)Molar Volume: 141.8 cm3; (15)Polarizability: 21.5x10-24cm3; (16)Surface Tension: 59.5 dyne/cm; (17)Enthalpy of Vaporization: 66.24 kJ/mol; (18)Boiling Point: 379.9 °C at 760 mmHg; (19)Vapour Pressure: 1.9E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2sc1ccccc1c2C
(2)InChI: InChI=1/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
(3)InChIKey: YVKLUKXESFJRCE-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
(5)Std. InChIKey: YVKLUKXESFJRCE-UHFFFAOYSA-N
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