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| CAS No.: | 17450-68-9 |
|---|---|
| Name: | Benzofuran-6-carbonitrile |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C9H5NO |
| Molecular Weight: | 143.145 |
| Synonyms: | 5-Benzofurancarbonitrile; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 260.8 °C at 760 mmHg |
| Flash Point: | 111.6 °C |
| PSA: | 36.93000 |
| LogP: | 2.30448 |
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Specification
The Benzofuran-6-carbonitrile, with the CAS registry number of 17450-68-9, is also known as 5-Benzofurancarbonitrile. This chemical's molecular formula is C9H5NO and molecular weight is 143.0. What's more, its systematic name is 1-Benzofuran-5-carbonitrile.
Physical properties about the Benzofuran-6-carbonitrile are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 23.5; (6)ACD/BCF (pH 7.4): 23.5; (7)ACD/KOC (pH 5.5): 333.45; (8)ACD/KOC (pH 7.4): 333.45; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.93 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 41.36 cm3; (15)Molar Volume: 116.5 cm3; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 111.6 °C; (19)Enthalpy of Vaporization: 49.86 kJ/mol; (20)Boiling Point: 260.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0119 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc2cc1c(occ1)cc2
(2) InChI: InChI=1/C9H5NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
(3) InChIKey: SXFQAFFSEZRQCJ-UHFFFAOYAQ