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2-Cyano-3-thioenylcarboxylic acid

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Name

2-Cyano-3-thioenylcarboxylic acid

EINECS N/A
CAS No. 71154-34-2 Density 1.51 g/cm3
PSA 89.33000 LogP 1.31798
Solubility N/A Melting Point N/A
Formula C6H3NO2S Boiling Point 365.1 °C at 760 mmHg
Molecular Weight 153.16 Flash Point 174.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 71154-34-2 (3-Thiophenecarboxylicacid,2-cyano-(9CI)) Hazard Symbols N/A
Synonyms

3-thiophenecarboxylic acid, 2-cyano-;

Article Data 1

2-Cyano-3-thioenylcarboxylic acid Specification

The 2-Cyano-3-thioenylcarboxylic acid with the CAS number 71154-34-2 is also called 3-thiophenecarboxylic acid, 2-cyano-. The systematic name is 2-cyanothiophene-3-carboxylic acid. Its molecular formula is C6H3NO2S. The product category is Carboxylicacid.

The properties of the 2-Cyano-3-thioenylcarboxylic acid are: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.94; (4)ACD/LogD (pH 7.4): -2.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 78.33 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 35.73 cm3; (15)Molar Volume: 100.9 cm3; (16)Polarizability: 14.16×10-24cm3; (17)Surface Tension: 76.2 dyne/cm; (18)Enthalpy of Vaporization: 64.5 kJ/mol; (19)Vapour Pressure: 5.69×10-6 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1sccc1C(=O)O
(2)InChI: InChI=1/C6H3NO2S/c7-3-5-4(6(8)9)1-2-10-5/h1-2H,(H,8,9)
(3)InChIKey: KINIFPQVNPZWGY-UHFFFAOYAM

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