2-Thiophenecarboxylicacid, 4-cyano- (406719-77-5)

The 4-Cyanothiophene-2-carboxylic acid with the CAS number 406719-77-5 is also called 2-Thiophenecarboxylicacid, 4-cyano-. Its molecular formula is C₆H₃NO₂S. This chemical is irritant. While using this chemical, you should be very cautious.

The properties of the chemical are: (1)ACD/LogP: 1.25; (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)Polarizability: 14.167×10^-24cm³; (15)Surface Tension: 76.254 dyne/cm; (16)Enthalpy of Vaporization: 62.52 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(C#N)cs1
(2)InChI: InChI=1/C6H3NO2S/c7-2-4-1-5(6(8)9)10-3-4/h1,3H,(H,8,9)
(3)InChIKey: ISGHIGMGRPSNGM-UHFFFAOYAT