1-Benzylhexahydro-4-azepinone supplier

Name
1-BENZYL-HEXAHYDRO-4H-AZEPIN-4-ONE
EINECS
CAS No. 1208-75-9
Article Data13
CAS DataBase
Density 1.07 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇NO
Boiling Point 318.718 °C at 760 mmHg
Molecular Weight 203.284
Flash Point 137.137 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4H-Azepin-4-one,1-benzylhexahydro- (6CI,7CI,8CI);1-Benzylazepan-4-one;1-Benzylazepane-4-one;
PSA 20.31000
LogP 2.17950

1-Benzylhexahydro-4-azepinone Specification

This chemical is called 1-Benzylhexahydro-4-azepinone, and it can also be named as 4H-azepin-4-one, hexahydro-1-(phenylmethyl)-. With the molecular formula of C₁₃H₁₇NO, its molecular weight is 203.28. The CAS registry number of this chemical is 1208-75-9, and its product category is pharmacetical.

Other characteristics of the 1-Benzylhexahydro-4-azepinone can be summarised as followings: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): 1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.23; (7)ACD/KOC (pH 5.5): 1.36; (8)ACD/KOC (pH 7.4): 61.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 60.53 cm³; (15)Molar Volume: 190 cm³; (16)Polarizability: 23.99×10^-24cm³; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.069 g/cm³; (19)Flash Point: 137.1 °C; (20)Enthalpy of Vaporization: 56.02 kJ/mol; (21)Boiling Point: 318.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000355 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C2CCN(Cc1ccccc1)CCC2
2.InChI: InChI=1/C13H17NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
3.InChIKey: RRVIUDRKTCAHQZ-UHFFFAOYAR

Product Name

1-BENZYL-HEXAHYDRO-4H-AZEPIN-4-ONE

1-Benzylhexahydro-4-azepinone Specification

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