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CAS No.: | 71154-34-2 |
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Name: | 3-Thiophenecarboxylicacid,2-cyano-(9CI) |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C6H3NO2S |
Molecular Weight: | 153.16 |
Synonyms: | 3-thiophenecarboxylic acid, 2-cyano-; |
Density: | 1.51 g/cm3 |
Boiling Point: | 365.1 °C at 760 mmHg |
Flash Point: | 174.6 °C |
PSA: | 89.33000 |
LogP: | 1.31798 |
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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