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CAS No.: | 3133-78-6 |
---|---|
Name: | 3-Methylbenzothiophene-2-carboxylicacid |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C10H8O2S |
Molecular Weight: | 192.238 |
Synonyms: | 3-Methyl-benzo[b]thiophene-2-carboxylicacid;3-Methylbenzothiophene-2-carboxylic acid; |
Density: | 1.355 g/cm3 |
Melting Point: | 241-244 °C |
Boiling Point: | 379.9 °C at 760 mmHg |
Flash Point: | 183.6 °C |
PSA: | 65.54000 |
LogP: | 2.90790 |
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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