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Name |
7-Bromo-1,1,2-trimethyl-1H-benzo[e]indole |
EINECS | N/A |
CAS No. | 879713-65-2 | Density | 1.38 g/cm3 |
PSA | 12.36000 | LogP | 4.42150 |
Solubility | N/A | Melting Point |
N/A |
Formula | C15H14BrN | Boiling Point | 382.5 °C at 760 mmHg |
Molecular Weight | 288.187 | Flash Point | 185.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-Benz[e]indole, 7-bromo-1,1,2-trimethyl-; |
Article Data | 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