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| CAS No.: | 20577-26-8 |
|---|---|
| Name: | 2-BROMO-NICOTINONITRILE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C6H3BrN2 |
| Molecular Weight: | 183.007 |
| Synonyms: | Nicotinonitrile,2-bromo- (8CI);2-Bromo-3-cyanopyridine;2-Bromo-3-pyridinecarbonitrile;2-Bromonicotinonitrile;2-bromopyridine-3-carbonitrile;3-Pyridinecarbonitrile, 2-bromo-; |
| Density: | 1.72 g/cm3 |
| Melting Point: | 105 °C |
| Boiling Point: | 296.9 °C at 760 mmHg |
| Flash Point: | 133.4 °C |
| PSA: | 36.68000 |
| LogP: | 1.71578 |
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Specification
The 2-Bromonicotinonitrile, with the CAS registry number 20577-26-8, has the systematic name and IUPAC name of 2-bromopyridine-3-carbonitrile. It belongs to the product category of Pyridine. And the molecular formula of the chemical is C6H3BrN2.
The characteristics of 2-Bromonicotinonitrile are as followings: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 36.68 Å2; (7)Index of Refraction: 1.611; (8)Molar Refractivity: 36.83 cm3; (9)Molar Volume: 106 cm3; (10)Polarizability: 14.6×10-24cm3; (11)Surface Tension: 63.7 dyne/cm; (12)Density: 1.72 g/cm3; (13)Flash Point: 133.4 °C; (14)Enthalpy of Vaporization: 53.67 kJ/mol; (15)Boiling Point: 296.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00139 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cccnc1Br
(2)InChI: InChI=1/C6H3BrN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
(3)InChIKey: QIPXEPRGYVAQFI-UHFFFAOYAR