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CAS No.: | 26018-73-5 |
---|---|
Name: | 6-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C9H5ClO2S |
Molecular Weight: | 212.65 |
Synonyms: | 2-Carboxy-6-chlorobenzo[b]thiophene;6-Chlorobenzo[b]thiophene-2-carboxylic acid; |
Density: | 1.546 g/cm3 |
Melting Point: | 271-274 |
Boiling Point: | 408.6 °C at 760 mmHg |
Flash Point: | 200.9 °C |
Hazard Symbols: | Xi |
PSA: | 65.54000 |
LogP: | 3.25290 |
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The Benzo[b]thiophene-2-carboxylic acid, 6-chloro-, with the CAS registry number 26018-73-5, is also known as 6-Chloro-1-benzothiophene-2-carboxylic acid and 6-Chlorobenzo[b]thiophene-2-carboxylic acid. This chemical's molecular formula is C9H5ClO2S and molecular weight is 212.65. What's more, its systematic name is 6-Chloro-1-benzothiophene-2-carboxylic acid.
Physical properties about Benzo[b]thiophene-2-carboxylic acid, 6-chloro are: (1)ACD/LogP: 4.65; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 15.34; (6)ACD/BCF (pH 7.4): 1.61; (7)ACD/KOC (pH 5.5): 61.39; (8)ACD/KOC (pH 7.4): 6.43; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 54.3 cm3; (15)Molar Volume: 137.5 cm3; (16)Polarizability: 21.52×10-24cm3; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.546 g/cm3; (19)Flash Point: 200.9 °C; (20)Enthalpy of Vaporization: 69.66 kJ/mol; (21)Boiling Point: 408.6 °C at 760 mmHg; (22)Vapour Pressure: 2.08E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc1c(sc(c1)C(=O)O)c2
(2) InChI: InChI=1/C9H5ClO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
(3) InChIKey: AVAGKGZNBMZOLD-UHFFFAOYAI