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| CAS No.: | 154650-81-4 |
|---|---|
| Name: | 1-benzothiophene-6-carbonitrile |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C9H5NS |
| Molecular Weight: | 159.211 |
| Synonyms: | 1-Benzothiophene-6-carbonitrile; |
| Density: | 1.28 g/cm3 |
| Melting Point: | 41.5-42 °C |
| Boiling Point: | 312.656 °C at 760 mmHg |
| Flash Point: | 142.889 °C |
| PSA: | 52.03000 |
| LogP: | 2.77298 |
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- Total:15 Page 1 of 1 1
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Specification
The CAS registry number of Benzo[b]thiophene-6-carbonitrile is 154650-81-4. This chemical's molecular formula is C9H5NS and molecular weight is 159.2077. What's more, its systematic name is called 1-Benzothiophene-6-carbonitrile.
Physical properties about Benzo[b]thiophene-6-carbonitrile are: (1)ACD/LogP: 2.61; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 468; (6)ACD/BCF (pH 7.4): 468; (7)ACD/KOC (pH 5.5): 2840; (8)ACD/KOC (pH 7.4): 2840; (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: 47.019 cm3; (15)Molar Volume: 124.381 cm3; (16)Polarizability: 18.64 10-24 cm3; (17)Surface Tension: 57.692 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 142.889 °C; (20)Enthalpy of Vaporization: 55.367 kJ/mol; (21)Boiling Point: 312.656 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc2ccsc2c1
(2) InChI: InChI=1/C9H5NS/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5H
(3) InChIKey: GRNONARPFXAEBM-UHFFFAOYAR