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| CAS No.: | 22780-71-8 |
|---|---|
| Name: | 7-CYANO-BENZO[B]THIOPHENE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H5NS |
| Molecular Weight: | 159.2077 |
| Synonyms: | 1-benzothiophene-7-carbonitrile;7-CYANO-BENZO[B]THIOPHENE;Benzo[b]thiophene-7-carbonitrile;Benzo[b]thiophene-7-carbonitrile 97%;7-Cyano-1-benzothiophene |
| Density: | 1.28g/cm3 |
| Melting Point: | 67.5 °C |
| Boiling Point: | 312.7 °C at 760 mmHg |
| Flash Point: | 142.9 °C |
| PSA: | 52.03000 |
| LogP: | 2.77298 |
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- Total:18 Page 1 of 1 1
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Specification
The Benzo[b]thiophene-7-carbonitrile, with CAS registry number 22780-71-8, has the systematic name of 1-benzothiophene-7-carbonitrile. Besides this, it is also called 7-Cyano-benzo[b]thiophene. And the chemical formula of this chemical is C9H5NS.
Physical properties of Benzo[b]thiophene-7-carbonitrile: (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)Polarizability: 18.63×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 142.9 °C; (20)Enthalpy of Vaporization: 55.37 kJ/mol; (21)Boiling Point: 312.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000522 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cccc2ccsc12
(2)InChI: InChI=1/C9H5NS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H
(3)InChIKey: DRNFPCFRKOZEPV-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H5NS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H
(5)Std. InChIKey: DRNFPCFRKOZEPV-UHFFFAOYSA-N