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Benzo[b]thiophene-3-carbonitrile,5-chloro-

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Name

Benzo[b]thiophene-3-carbonitrile,5-chloro-

EINECS N/A
CAS No. 16296-79-0 Density 1.42 g/cm3
PSA 52.03000 LogP 3.42638
Solubility N/A Melting Point 121 °C
Formula C9H4ClNS Boiling Point 347.9 °C at 760 mmHg
Molecular Weight 193.656 Flash Point 164.2 °C
Transport Information N/A Appearance N/A
Safety 22-36/37/39 Risk Codes 20/21/22
Molecular Structure Molecular Structure of 16296-79-0 (5-CHLORO-1-BENZOTHIOPHENE-3-CARBONITRILE) Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Synonyms

5-Chloro-1-benzothiophene-3-carbonitrile;

 

Benzo[b]thiophene-3-carbonitrile,5-chloro- Specification

The CAS registry number of Benzo[b]thiophene-3-carbonitrile,5-chloro- is 16296-79-0. This chemical's molecular formula is C9H4ClNS and molecular weight is 193.6528. What's more, its systematic name is called 5-Chloro-1-benzothiophene-3-carbonitrile.

Physical properties about Benzo[b]thiophene-3-carbonitrile,5-chloro- are: (1)ACD/LogP: 4.21; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.21; (4)ACD/LogD (pH 7.4): 4.21; (5)ACD/BCF (pH 5.5): 935.25; (6)ACD/BCF (pH 7.4): 935.25; (7)ACD/KOC (pH 5.5): 4657.89; (8)ACD/KOC (pH 7.4): 4657.89; (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: 1.69; (14)Molar Refractivity: 51.84 cm3; (15)Molar Volume: 135.5 cm3; (16)Polarizability: 20.55×10-24 cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 164.2 °C; (20)Enthalpy of Vaporization: 59.22 kJ/mol; (21)Boiling Point: 347.9 °C at 760 mmHg; (22)Vapour Pressure: 5.23E-05 mmHg at 25 °C; (23)Melting Point: 121 °C.

When you are dealing with this chemical, you should be very careful. This chemical is harmful if inhalation, in contact with skin or swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. Also, you should not breathe dust.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc2cc1c(scc1C#N)cc2
(2) InChI: InChI=1/C9H4ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H
(3) InChIKey: SXWOPXJSURXXCM-UHFFFAOYAC

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