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3466-82-8

Basic Information
CAS No.: 3466-82-8
Name: 2-PHENYL-AZEPANE
Article Data: 8
Molecular Structure:
Molecular Structure of 3466-82-8 (2-PHENYL-AZEPANE)
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