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1H-Benz[e]indole,1,2-dimethyl-1-(phenylmethyl)- (891503-75-6)

Identification
Name:1H-Benz[e]indole,1,2-dimethyl-1-(phenylmethyl)-
Synonyms:1-Benzyl-1,2-dimethyl-1H-benzo[e]indole;
CAS:891503-75-6
Molecular Formula: C21H19N
Molecular Weight: 285.38
InChI: InChI=1/C21H19N/c1-15-21(2,14-16-8-4-3-5-9-16)20-18-11-7-6-10-17(18)12-13-19(20)22-15/h3-13H,14H2,1-2H3
Molecular Structure: (C21H19N) 1-Benzyl-1,2-dimethyl-1H-benzo[e]indole;
Properties
Density:1.07 g/cm3
Refractive index:1.614
Specification:

The 1,2-Dimethyl-1-(phenylmethyl)-1H-benz[e]indole, with the CAS registry number 891503-75-6, has the systematic name of 1H-benz[e]indole, 1,2-dimethyl-1-(phenylmethyl)-. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C21H19N.

The characteristics of 1,2-Dimethyl-1-(phenylmethyl)-1H-benz[e]indole are as followings: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.17; (4)ACD/LogD (pH 7.4): 4.58; (5)ACD/BCF (pH 5.5): 690.45; (6)ACD/BCF (pH 7.4): 1787.75; (7)ACD/KOC (pH 5.5): 2843.5; (8)ACD/KOC (pH 7.4): 7362.57; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 12.36 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 92.34 cm3; (15)Molar Volume: 264.9 cm3; (16)Polarizability: 36.6×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 212.5 °C; (20)Enthalpy of Vaporization: 67.01 kJ/mol; (21)Boiling Point: 439.9 °C at 760 mmHg; (22)Vapour Pressure: 1.59E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1=Nc2ccc3ccccc3c2C1(C)Cc4ccccc4
(2)InChI: InChI=1/C21H19N/c1-15-21(2,14-16-8-4-3-5-9-16)20-18-11-7-6-10-17(18)12-13-19(20)22-15/h3-13H,14H2,1-2H3
(3)InChIKey: SUUPXNJGESLRBB-UHFFFAOYAT

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