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2H-Azepin-2-one,hexahydro-5-phenyl- (7500-39-2)

Identification
Name:2H-Azepin-2-one,hexahydro-5-phenyl-
Synonyms:5-Phenylazepan-2-one;5-Phenylhexahydro-1H-azepin-2-one;Hexahydro-5-phenyl-1H-azepin-2-one;
CAS:7500-39-2
Molecular Formula: C12H15NO
Molecular Weight: 189.25
InChI: InChI=1/C12H15NO/c14-12-7-6-11(8-9-13-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,13,14)
Molecular Structure: (C12H15NO) 5-Phenylazepan-2-one;5-Phenylhexahydro-1H-azepin-2-one;Hexahydro-5-phenyl-1H-azepin-2-one;
Properties
Density:1.046 g/cm3
Refractive index:1.526
Specification:

The 5-Phenyl-2-azepanone, with the CAS registry number 7500-39-2, has the systematic name and IUPAC name of 5-phenylazepan-2-one. And it is also called 2H-Azepin-2-one, hexahydro-5-phenyl-.The molecular formula of the chemical is C12H15NO.

The characteristics of 5-Phenyl-2-azepanone are as followings: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.96; (6)ACD/BCF (pH 7.4): 4.96; (7)ACD/KOC (pH 5.5): 109.5; (8)ACD/KOC (pH 7.4): 109.5; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 55.59 cm3; (15)Molar Volume: 180.9 cm3; (16)Polarizability: 22.03×10-24cm3; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.046 g/cm3; (19)Flash Point: 229 °C; (20)Enthalpy of Vaporization: 63.3 kJ/mol; (21)Boiling Point: 384.3 °C at 760 mmHg; (22)Vapour Pressure: 4.12E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2NCCC(c1ccccc1)CC2
(2)InChI: InChI=1/C12H15NO/c14-12-7-6-11(8-9-13-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,13,14)
(3)InChIKey: STAHPHVAVALBIH-UHFFFAOYAU

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