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105627-85-8

Basic Information
CAS No.: 105627-85-8
Name: 2-PHENYL-[1,4]DIAZEPANE
Molecular Structure:
Molecular Structure of 105627-85-8 (2-PHENYL-[1,4]DIAZEPANE)
Formula: C11H16N2
Molecular Weight: 176.26
Synonyms: 2-Phenyl-1,4-diazepane;
Density: 0.976 g/cm3
Boiling Point: 302.2 °C at 760 mmHg
Flash Point: 175.3 °C
PSA: 24.06000
LogP: 1.96820
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Specification

The 1H-1,4-Diazepine,hexahydro-2-phenyl- has the CAS registry number 105627-85-8. This chemical's molecular formula is C11H16N2 and molecular weight is 176.26. What's more, its systematic name is 2-phenyl-1,4-diazepane.

Physical properties of 1H-1,4-Diazepine,hexahydro-2-phenyl- are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.88; (4)ACD/LogD (pH 7.4): -1.97; (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; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 54.19 cm3; (15)Polarizability: 21.48×10-24cm3; (16)Surface Tension: 35.1 dyne/cm; (17)Density: 0.976 g/cm3; (18)Flash Point: 175.3 °C; (19)Enthalpy of Vaporization: 54.24 kJ/mol; (20)Boiling Point: 302.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00101 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(cccc1)C2NCCCNC2
(2)InChI: InChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2
(3)InChIKey: PQOLMVXRIQLMNF-UHFFFAOYSA-N