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58231-00-8

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Basic Information
CAS No.: 58231-00-8
Name: 3-CYANOTHIOPHENE-2-CARBOXYLIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 58231-00-8 (3-CYANOTHIOPHENE-2-CARBOXYLIC ACID)
Formula: C6H3NO2S
Molecular Weight: 153.16
Synonyms: 3-Cyano-2-thiophenecarboxylicacid;
Density: 1.517 g/cm3
Boiling Point: 367.664 °C at 760 mmHg
Flash Point: 176.157 °C
PSA: 89.33000
LogP: 1.31798
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Specification

The 2-Thiophenecarboxylicacid, 3-cyano-, with the CAS registry number of 58231-00-8, is also known as 3-Cyano-2-thiophenecarboxylicacid. This chemical's molecular formula is C6H3NO2S and molecular weight is 153.16. What's more, its systematic name is called 3-Cyanothiophene-2-carboxylic acid.

Physical properties about 2-Thiophenecarboxylicacid, 3-cyano- are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 89.33 Å2; (11)Index of Refraction: 1.626; (12)Molar Refractivity: 35.737 cm3; (13)Molar Volume: 100.965 cm3; (14)Surface Tension: 76.254 dyne/cm; (15)Density: 1.517 g/cm3; (16)Flash Point: 176.157 °C; (17)Enthalpy of Vaporization: 64.803 kJ/mol; (18)Boiling Point: 367.664 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1sccc1C#N
(2) InChI: InChI=1/C6H3NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,(H,8,9)
(3) InChIKey: AHKYFPXBUQSQAK-UHFFFAOYAU