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Benzo[b]thiophene-5-carboxylicacid

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Name

Benzo[b]thiophene-5-carboxylicacid

EINECS N/A
CAS No. 2060-64-2 Density 1.419 g/cm3
PSA 65.54000 LogP 2.59950
Solubility N/A Melting Point 211℃
Formula C9H6O2S Boiling Point 376.2 °C at 760 mmHg
Molecular Weight 178.211 Flash Point 181.3 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 2060-64-2 (1-BENZOTHIOPHENE-5-CARBOXYLIC ACID) Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms

1-Benzothiophene-5-carboxylic acid;

Article Data 1

Benzo[b]thiophene-5-carboxylicacid Specification

The CAS registry number of Benzo[b]thiophene-5-carboxylicacid is 2060-64-2. This chemical's molecular formula is C9H6O2S and molecular weight is 178.2077. What's more, its systematic name is called 1-Benzothiophene-5-carboxylic acid.

Physical properties about Benzo[b]thiophene-5-carboxylicacid are: (1)ACD/LogP: 4.06; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 29.82; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 160.43; (8)ACD/KOC (pH 7.4): 4.78; (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: 1.716; (14)Molar Refractivity: 49.4 cm3; (15)Molar Volume: 125.5 cm3; (16)Polarizability: 19.58×10-24 cm3; (17)Surface Tension: 64.9 dyne/cm; (18)Density: 1.419 g/cm3; (19)Flash Point: 181.3 °C; (20)Enthalpy of Vaporization: 65.81 kJ/mol; (21)Boiling Point: 376.2 °C at 760 mmHg; (22)Vapour Pressure: 2.5E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2cc1c(scc1)cc2
(2) InChI: InChI=1/C9H6O2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H,(H,10,11)
(3) InChIKey: SNBYTKLWZRHESA-UHFFFAOYAS

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