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1H-Indole, 3-bromo-6-methyl-

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Name

1H-Indole, 3-bromo-6-methyl-

EINECS
CAS No. 1152850-55-9 Density 1.564 g/cm3
Solubility Melting Point
Formula C9H8BrN Boiling Point 320.403 °C at 760 mmHg
Molecular Weight 210.07052 Flash Point 147.575 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 1152850-55-9 (1H-Indole, 3-bromo-6-methyl-) Hazard Symbols
Synonyms

3-Bromo-6-Methyl-1H-Indole

 

1H-Indole, 3-bromo-6-methyl- Specification

The 1H-Indole, 3-bromo-6-methyl- , has the CAS registry number 1152850-55-9. This chemical's molecular formula is C9H8BrN and molecular weight is 210.07052. Its systematic name is 3-Bromo-6-methyl-1H-indole.

Physical properties about 1H-Indole, 3-bromo-6-methyl- are: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.891; (4)ACD/LogD (pH 7.4): 3.891; (5)ACD/BCF (pH 5.5): 533.141; (6)ACD/BCF (pH 7.4): 533.141; (7)ACD/KOC (pH 5.5): 3115.133; (8)ACD/KOC (pH 7.4): 3115.133; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 15.79 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 51.044 cm3; (15)Molar Volume: 134.332 cm3; (16)Polarizability: 20.235×10-24 cm3; (17)Surface Tension: 50.927 dyne/cm; (18)Density: 1.564 g/cm3; (19)Flash Point: 147.575 °C; (20)Enthalpy of Vaporization: 53.971 kJ/mol; (21)Boiling Point: 320.403 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc2c(c1)[nH]cc2Br
(2) InChI: InChI=1/C9H8BrN/c1-6-2-3-7-8(10)5-11-9(7)4-6/h2-5,11H,1H3
(3) InChIKey: NWXSQCPCWUUCDU-UHFFFAOYAN

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