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394655-11-9

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Basic Information
CAS No.: 394655-11-9
Name: 2-PHENYL-2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE
Molecular Structure:
Molecular Structure of 394655-11-9 (2-PHENYL-2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE)
Formula: C15H16N2
Molecular Weight: 224.305
Synonyms: 2-PHENYL-2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE
Density: 1.61 g/cm3
Boiling Point: 407.1 °C at 760 mmHg
Flash Point: 262.9 °C
Hazard Symbols: IrritantXi
PSA: 24.06000
LogP: 3.93140
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Specification

The 1H-1,5-Benzodiazepine,2,3,4,5-tetrahydro-2-phenyl-, with CAS registry number 394655-11-9, has the systematic name of 2-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine. And the chemical formula of this chemical is C15H16N2. Its molecular weight is 224.3.

Physical properties of 1H-1,5-Benzodiazepine,2,3,4,5-tetrahydro-2-phenyl-: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.69; (7)ACD/KOC (pH 5.5): 3.38; (8)ACD/KOC (pH 7.4): 80.36; (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: 1.575; (14)Molar Refractivity: 69.56 cm3; (15)Molar Volume: 210.2 cm3; (16)Polarizability: 27.57×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.066 g/cm3; (19)Flash Point: 262.9 °C; (20)Enthalpy of Vaporization: 65.89 kJ/mol; (21)Boiling Point: 407.1 °C at 760 mmHg; (22)Vapour Pressure: 7.74E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c3cc2c(NCCC(c1ccccc1)N2)cc3
(2)InChI: InChI=1/C15H16N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,13,16-17H,10-11H2
(3)InChIKey: HGJZFDLYTIVNHC-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C15H16N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,13,16-17H,10-11H2
(5)Std. InChIKey: HGJZFDLYTIVNHC-UHFFFAOYSA-N