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10134-98-2

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Basic Information
CAS No.: 10134-98-2
Name: 1-benzothiophene-7-carboxylic acid
Article Data: 7
Molecular Structure:
Molecular Structure of 10134-98-2 (1-benzothiophene-7-carboxylic acid)
Formula: C9H6O2S
Molecular Weight: 178.21
Synonyms: Benzothiophene-7-carboxylicacid;benzo[b]thiophene-7-carboxylic acid;Benzo[b]thiophene-7-carboxylic acid 97%;
Density: 1.419 g/cm3
Melting Point: 176.5 °C
Boiling Point: 376.23 °C at 760 mmHg
Flash Point: 181.338 °C
Hazard Symbols: HarmfulXn
Risk Codes:  Harmful:;
">  Harmful:;
PSA: 65.54000
LogP: 2.59950
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Specification

The Benzo[b]thiophene-7-carboxylicacid, with the CAS registry number 10134-98-2, is also known as benzo[b]thiophene-7-carboxylic acid. This chemical's molecular formula is C9H6O2S and molecular weight is 178.21. What's more, its systematic name is 1-benzothiophene-7-carboxylic acid.

Physical properties of Benzo[b]thiophene-7-carboxylicacid are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 46; (8)ACD/KOC (pH 7.4): 3; (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: 1.717; (14)Molar Refractivity: 49.41 cm3; (15)Molar Volume: 125.558 cm3; (16)Polarizability: 19.588×10-24 cm3; (17)Surface Tension: 64.914 dyne/cm; (18)Density: 1.419 g/cm3; (19)Flash Point: 181.338 °C; (20)Enthalpy of Vaporization: 65.81 kJ/mol; (21)Boiling Point: 376.23 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: OC(=O)c1cccc2ccsc12
(2)InChI: InChI=1/C9H6O2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
(3)InChIKey: LJPSRTWIAXVPIS-UHFFFAOYAP