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6-Bromo-3-cyanoindole

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Name

6-Bromo-3-cyanoindole

EINECS
CAS No. 224434-83-7 Density 1.74 g/cm3
Solubility Melting Point
Formula C9H5BrN2 Boiling Point 405.939 °C at 760 mmHg
Molecular Weight 221.05 Flash Point 199.305 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 224434-83-7 (1H-Indole-3-carbonitrile,6-bromo-) Hazard Symbols
Synonyms

6-Bromo-1H-indole-3-carbonitrile;6-Bromo-3-cyanoindole;

 

6-Bromo-3-cyanoindole Specification

The 1H-Indole-3-carbonitrile,6-bromo-, with the CAS registry number 224434-83-7, is also known as 6-Bromo-3-cyanoindole. It belongs to the product categories of Indole; Organohalides. This chemical's molecular formula is C9H5BrN2 and molecular weight is 221.05. What's more, its systematic name is 6-bromo-1H-indole-3-carbonitrile.

Physical properties of 1H-Indole-3-carbonitrile,6-bromo- are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 132; (6)ACD/BCF (pH 7.4): 132; (7)ACD/KOC (pH 5.5): 1144; (8)ACD/KOC (pH 7.4): 1144; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 39.58 Å2; (13)Index of Refraction: 1.727; (14)Molar Refractivity: 50.523 cm3; (15)Molar Volume: 127.016 cm3; (16)Polarizability: 20.029×10-24cm3; (17)Surface Tension: 72.276 dyne/cm; (18)Density: 1.74 g/cm3; (19)Flash Point: 199.305 °C; (20)Enthalpy of Vaporization: 65.76 kJ/mol; (21)Boiling Point: 405.939 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc2c(c1)ncc2C#N
(2)Std. InChI: InChI=1S/C9H5BrN2/c10-7-1-2-8-6(4-11)5-12-9(8)3-7/h1-3,5,12H
(3)Std. InChIKey: PUBXTAVHPDZLBK-UHFFFAOYSA-

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