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| CAS No.: | 3466-82-8 |
|---|---|
| Name: | 2-PHENYL-AZEPANE |
| Molecular Structure: | |
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| Formula: | C12H17N |
| Molecular Weight: | 175.274 |
| Synonyms: | Hexamethylenimine,2-phenyl- (7CI);2-Phenylhexahydroazepine;2-Phenylperhydroazepine;2-Phenylazepane; |
| Density: | 0.95 g/cm3 |
| Boiling Point: | 276.8 °C at 760 mmHg |
| Flash Point: | 123.3 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 12.03000 |
| LogP: | 3.22010 |
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Specification
The 2-Phenylazepane, with the CAS registry number 3466-82-8, is also known as 2-Phenylhexahydroazepine. This chemical's molecular formula is C12H17N and molecular weight is 175.27. What's more, its systematic name is 2-phenylazepane.
Physical properties of 2-Phenylazepane are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.43; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 55.46 cm3; (15)Molar Volume: 184.4 cm3; (16)Polarizability: 21.98×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 0.95 g/cm3; (19)Flash Point: 123.3 °C; (20)Enthalpy of Vaporization: 51.54 kJ/mol; (21)Boiling Point: 276.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00469 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cccc1)C2NCCCCC2
(2)InChI: InChI=1S/C12H17N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
(3)InChIKey: QFRVVKIFIHGQCH-UHFFFAOYSA-N