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