Benzo[b]thiophene-3-acetonitrile

The Benzo[b]thiophene-3-acetonitrile, with the CAS registry number 3216-48-6, is also known as Benzo[b]thiophen-3-yl-acetonitrile. Its EINECS registry number is 221-733-4. This chemical's molecular formula is C₁₀H₇NS and molecular weight is 173.2343. What's more, its systematic name is called 1-Benzothiophen-3-ylacetonitrile.

Physical properties about this chemical are: (1)ACD/LogP: 3.61; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 326.69; (6)ACD/BCF (pH 7.4): 326.69; (7)ACD/KOC (pH 5.5): 2193.92; (8)ACD/KOC (pH 7.4): 2193.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.03 Å²; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 51.94 cm³; (15)Molar Volume: 139.2 cm³; (16)Polarizability: 20.59×10^-24 cm³; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.244 g/cm³; (19)Flash Point: 159.5 °C; (20)Enthalpy of Vaporization: 58.36 kJ/mol; (21)Boiling Point: 340.1 °C at 760 mmHg; (22)Vapour Pressure: 8.81E-05 mmHg at 25 °C; (23)Melting Point: 65-67 °C.

Uses of Benzo[b]thiophene-3-acetonitrile: it is used to produce other chemicals. For example, it is used to produce2-(3-Benzo[b]thienyl)-3-(m-tolyl)propenenitrile.

The reaction needs reagent Sodium ethoxide and solvent Ethanol. This reaction will occur in the condition of heating for 3 hours. The yield is 94 %.

When you are dealing with this chemical, you should be very careful. This chemical is harmful if swallowed. Therefore, you should wear suitable protective clothing and gloves. Besides, we should not breathe dust.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCc1c2ccccc2sc1
(2) InChI: InChI=1/C10H7NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2
(3) InChIKey: DEELHLMCCWZFFE-UHFFFAOYAA