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| CAS No.: | 876161-05-6 |
|---|---|
| Name: | 5-BROMO-2-PYRAZINECARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C5H3BrN2O2 |
| Molecular Weight: | 202.9935 |
| Synonyms: | Pyrazinecarboxylicacid, 5-bromo- (9CI);5-Bromo-2-pyrazinecarboxylic acid; |
| Density: | 1.941g/cm3 |
| Boiling Point: | 340.997 °C at 760 mmHg |
| Flash Point: | 160.03 °C |
| PSA: | 63.08000 |
| LogP: | 0.93730 |
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Specification
The 2-Pyrazinecarboxylicacid, 5-bromo-, with CAS registry number 876161-05-6, has the systematic name of 5-bromopyrazine-2-carboxylic acid. Besides this, it is also called 5-Bromo-2-pyrazinecarboxylic acid. And the chemical formula of this chemical is C5H3BrN2O2.
Physical properties of 2-Pyrazinecarboxylicacid, 5-bromo-: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 63.08 Å2; (11)Index of Refraction: 1.627; (12)Molar Refractivity: 37.056 cm3; (13)Molar Volume: 104.595 cm3; (14)Polarizability: 14.69×10-24cm3; (15)Surface Tension: 75.377 dyne/cm; (16)Density: 1.941 g/cm3; (17)Flash Point: 160.03 °C; (18)Enthalpy of Vaporization: 61.701 kJ/mol; (19)Boiling Point: 340.997 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(ncc(n1)Br)C(=O)O
(2)InChI: InChI=1/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
(3)InChIKey: NPJHCKULJAIWGV-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C5H3BrN2O2/c6-4-2-7-3(1-8-4)5(9)10/h1-2H,(H,9,10)
(5)Std. InChIKey: NPJHCKULJAIWGV-UHFFFAOYSA-N