Benzothiazole-2-acetonitrile

The Benzothiazole-2-acetonitrile, with the CAS registry number 56278-50-3, is also known as 1,3-Benzothiazol-2-ylacetonitrile. It belongs to the product categories of Benzothiazole; Nitrogen Cyclic Compounds; Sulphur Derivatives; Thiazoles, Isothiazoles & Benzothiazoles; API Intermediates; Thiazoles, Isothiazoles & Benzothiazoles; Building Blocks; Heterocyclic Building Blocks; Thiazoles. This chemical's molecular formula is C₉H₆N₂S and molecular weight is 174.22234. Its IUPAC name is called 2-(1,3-benzothiazol-2-yl)acetonitrile. What's more, the product should be sealed and stored in cool, dry and well-ventilated place.

Physical properties of Benzothiazole-2-acetonitrile: (1)ACD/LogP: 1.88; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 1; (4)Index of Refraction: 1.679; (5)Molar Refractivity: 50.03 cm³; (6)Molar Volume: 132.4 cm³; (7)Surface Tension: 63 dyne/cm; (8)Density: 1.315 g/cm³; (9)Flash Point: 153.1 °C; (10)Enthalpy of Vaporization: 57.21 kJ/mol; (11)Boiling Point: 329.6 °C at 760 mmHg; (12)Vapour Pressure: 0.000176 mmHg at 25°C.

Uses of Benzothiazole-2-acetonitrile: it can be used to produce α-benzothiazol-2-yl-cinnamonitrile with benzaldehyde. This reaction will need reagents ethanol and piperidine.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)CC#N
(2)InChI: InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
(3)InChIKey: ZMZSYUSDGRJZNT-UHFFFAOYSA-N