5-Bromo-3-cyanoindole supplier

Name
5-Bromo-3-cyanoindole
EINECS
CAS No. 90271-86-6
Article Data23
CAS DataBase
Density 1.74 g/cm³
Solubility
Melting Point
Formula C₉H₅BrN₂
Boiling Point 405.9 °C at 760 mmHg
Molecular Weight 221.056
Flash Point 199.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Indole-3-carbonitrile,5-bromo- (6CI,7CI);5-Bromo-1H-indole-3-carbonitrile;5-Bromo-3-cyano-1H-indole;5-Bromoindole-3-carbonitrile;
PSA 39.58000
LogP 2.80208

5-Bromo-3-cyanoindole Specification

The 5-Bromo-3-cyanoindole, with the CAS registry number 90271-86-6, has the systematic name of 5-bromo-1H-indole-3-carbonitrile. It belongs to the following product categories: Pharmacetical; Indole; Organohalides. And the molecular formula of the chemical is C₉H₅BrN₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 152.85; (6)ACD/BCF (pH 7.4): 152.85; (7)ACD/KOC (pH 5.5): 1273.83; (8)ACD/KOC (pH 7.4): 1273.83; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.72 Å²; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 50.52 cm³; (15)Molar Volume: 127 cm³; (16)Polarizability: 20.02×10^-24cm³; (17)Surface Tension: 72.2 dyne/cm; (18)Density: 1.74 g/cm³; (19)Flash Point: 199.3 °C; (20)Enthalpy of Vaporization: 65.76 kJ/mol; (21)Boiling Point: 405.9 °C at 760 mmHg; (22)Vapour Pressure: 8.44E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc2c(cc1)ncc2C#N
(2)InChI: InChI=1/C9H5BrN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H
(3)InChIKey: ZPUQCVKBNRGSAP-UHFFFAOYAA

Product Name

5-Bromo-3-cyanoindole

5-Bromo-3-cyanoindole Specification

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