1H-Benz[e]indole,7-bromo-1,1,2-trimethyl- (879713-65-2)

The 7-Bromo-1,1,2-trimethyl-1H-benzo[e]indole, with the CAS registry number 879713-65-2, is also called 1H-Benz[e]indole, 7-bromo-1,1,2-trimethyl-. And the molecular formula of the chemical is C₁₅H₁₄BrN.

The characteristics of 7-Bromo-1,1,2-trimethyl-1H-benzo[e]indole are as followings: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.77 ; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 12.36 Å²; (9)Index of Refraction: 1.634; (10)Molar Refractivity: 74.61 cm³; (11)Molar Volume: 208.5 cm³; (12)Polarizability: 29.57×10^-24cm³; (13)Surface Tension: 40 dyne/cm; (14)Density: 1.38 g/cm³; (15)Flash Point: 185.2 °C; (16)Enthalpy of Vaporization: 60.63 kJ/mol; (17)Boiling Point: 382.5 °C at 760 mmHg; (18)Vapour Pressure: 1.03E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1=Nc2ccc3cc(ccc3c2C1(C)C)Br
(2)InChI: InChI=1/C15H14BrN/c1-9-15(2,3)14-12-6-5-11(16)8-10(12)4-7-13(14)17-9/h4-8H,1-3H3
(3)InChIKey: OJKFWXNRBKESAI-UHFFFAOYAZ