1-BENZOTHIOPHENE-5-CARBONITRILE

The Benzo[β]thiophene-5-carbonitrile, with the CAS registry number 2060-63-1, is also known as 5-Thionaphthenecarbonitrile. This chemical's molecular formula is C₉H₅NS and molecular weight is 159.21. What's more, both its IUPAC name and systematic name are the same which is called 1-Benzothiophene-5-carbonitrile.

Physical properties about Benzo[β]thiophene-5-carbonitrile are: (1) ACD/LogP: 3.82; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.82; (4) ACD/LogD (pH 7.4): 3.82; (5) ACD/BCF (pH 5.5): 468.46; (6) ACD/BCF (pH 7.4): 468.46; (7) ACD/KOC (pH 5.5): 2839.7; (8) ACD/KOC (pH 7.4): 2839.7; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 52.03 Å²; (13) Index of Refraction: 1.68; (14) Molar Refractivity: 47.01 cm³; (15)Molar Volume: 124.3 cm³; (16)Surface Tension: 57.6 dyne/cm; (17) Density: 1.28 g/cm³ ; (18)Flash Point: 142.9 °C; (19) Enthalpy of Vaporization: 55.37 kJ/mol; (20) Boiling Point: 312.7 °C at 760 mmHg; (21) Vapour Pressure: 0.000522 mmHg at 25 °C; (22) Melting Point: 69 °C.

Uses of Benzo[β]thiophene-5-carbonitrile: it is used to produce other chemicals. For example, it is used to produce Benzo[β]thiophene-5-carboxylic acid.

This reaction needs reagent 20 percent KOH, solvent Methanol and other condition of heating for 24 hours. The yield is 88 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. The gas of this chemical can not be breathed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2cc1c(scc1)cc2
(2) InChI: InChI=1/C9H5NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
(3) InChIKey: IPJUOWGTGHKFKN-UHFFFAOYAJ