2-Bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile supplier

Name
2-BROMO-1-METHYL-1H-IMIDAZOLE-4,5-DICARBONITRILE
EINECS
CAS No. 115905-43-6
Article Data3
CAS DataBase
Density 1.74 g/cm³
Solubility
Melting Point
Formula C₆H₃BrN₄
Boiling Point 463.72 °C at 760 mmHg
Molecular Weight 211.02
Flash Point 234.25 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Methyl-2-bromo-4,5-dicyanoimidazole;1-Methyl-2-bromoimidazole-4,5-dicarbonitrile;
PSA 65.40000
LogP 0.92596

2-Bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile Specification

The 1H-Imidazole-4,5-dicarbonitrile,2-bromo-1-methyl-, with its CAS registry number 115905-43-6, has the systematic name of 2-bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile. With the molecular foumula of C₆H₃BrN₄, its formula weight is 211.02.

The characteristics of 1H-Imidazole-4,5-dicarbonitrile,2-bromo-1-methyl- are as follows: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.07; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.01; (8)ACD/KOC (pH 7.4): 26.01; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 65.4 Å²; (13)Index of Refraction: 1.68; (14)Molar Refractivity: 45.85 cm³; (15)Molar Volume: 121.2 cm³; (16)Polarizability: 18.17×10^-24cm³; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.73 g/cm³; (19)Flash Point: 234.2 °C; (20)Enthalpy of Vaporization: 72.5 kJ/mol; (21)Boiling Point: 463.7 °C at 760 mmHg; (22)Vapour Pressure: 8.87E-09 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:N#Cc1c(C#N)nc(Br)n1C
(2)InChI:InChI=1/C6H3BrN4/c1-11-5(3-9)4(2-8)10-6(11)7/h1H3
(3)InChIKey:ROALCCYWMDMWON-UHFFFAOYAP
(4)Std. InChI:InChI=1S/C6H3BrN4/c1-11-5(3-9)4(2-8)10-6(11)7/h1H3
(5)Std. InChIKey:ROALCCYWMDMWON-UHFFFAOYSA-N

Product Name

2-BROMO-1-METHYL-1H-IMIDAZOLE-4,5-DICARBONITRILE

2-Bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile Specification

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