Basic information
- Name:
2-Pyrimidinecarbonitrile,5-bromo-
- Superlist Name:
- 5-Bromopyrimidine-2-carbonitrile
- CAS No.:
38275-57-9
- Molecular Structure:
- Formula:
- C5H2BrN3
- Molecular Weight:
- 183.99
- Synonyms:
- 5-Bromo-2-cyanopyrimidine;5-Bromo-2-pyrimidinecarbonitrile;
- Density:
- 1.86g/cm3
- Boiling Point:
- 317.7 °C at 760 mmHg
- Flash Point:
- 145.9 °C
- Hazard Symbols:
Xi; 
Xn
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Specification
The 5-Bromopyrimidine-2-carbonitrile, with CAS registry number 38275-57-9, belongs to the following product categories: (1)Boron, Nitrile, Thio,& TM-Cpds; (2)Heterocycles; (3)Pyrimidine; (4)Cyano; (5)Organohalides. It has the systematic name of 5-bromopyrimidine-2-carbonitrile. And the chemical formula of this chemical is C5H2BrN3.
Physical properties of 5-Bromopyrimidine-2-carbonitrile: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 49.57 Å2; (7)Index of Refraction: 1.617; (8)Molar Refractivity: 34.63 cm3; (9)Molar Volume: 98.9 cm3; (10)Polarizability: 13.73×10-24cm3; (11)Surface Tension: 79.3 dyne/cm; (12)Enthalpy of Vaporization: 55.91 kJ/mol; (13)Vapour Pressure: 0.000379 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cnc(C#N)nc1
(2)InChI: InChI=1/C5H2BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
(3)InChIKey: VPQICCOHFSGBMA-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C5H2BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
(5)Std. InChIKey: VPQICCOHFSGBMA-UHFFFAOYSA-N
