3H-Azepin-3-one,hexahydro-1-(phenylmethyl)- supplier

Name
1-BENZYL-3-OXOAZEPANE
EINECS
CAS No. 146407-32-1
Article Data4
CAS DataBase
Density 1.069 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇NO
Boiling Point 312.6 °C at 760 mmHg
Molecular Weight 203.284
Flash Point 133.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Benzylazepan-3-one;
PSA 20.31000
LogP 2.17950

3H-Azepin-3-one,hexahydro-1-(phenylmethyl)- Specification

The 3H-Azepin-3-one, hexahydro-1-(phenylmethyl)-, with the CAS registry number 146407-32-1, is also known as 1-Benzyl-3-oxoazepane. This chemical's molecular formula is C₁₃H₁₇NO and molecular weight is 203.2802. What's more, its systematic name is 1-Benzylazepan-3-one.

Physical properties about 3H-Azepin-3-one, hexahydro-1-(phenylmethyl)- are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/LogD (pH 7.4): 1.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 6.82; (7)ACD/KOC (pH 5.5): 13.65; (8)ACD/KOC (pH 7.4): 133; (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^-24 cm³; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.069 g/cm³; (19)Flash Point: 133.7 °C; (20)Enthalpy of Vaporization: 55.36 kJ/mol; (21)Boiling Point: 312.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000522 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2CN(Cc1ccccc1)CCCC2
(2) InChI: InChI=1/C13H17NO/c15-13-8-4-5-9-14(11-13)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
(3) InChIKey: HGWZSFXXGQVVAQ-UHFFFAOYAC

Product Name

1-BENZYL-3-OXOAZEPANE

3H-Azepin-3-one,hexahydro-1-(phenylmethyl)- Specification

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