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| CAS No.: | 210037-58-4 |
|---|---|
| Name: | methyl 5-bromopyrazine-2-carboxylate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H5BrN2O2 |
| Molecular Weight: | 217.022 |
| Synonyms: | Pyrazinecarboxylicacid, 5-bromo-, methyl ester (9CI);Methyl 5-bromopyrazine-2-carboxylate;2-pyrazinecarboxylic acid, 5-bromo-, methyl ester;Methyl 5-bromopyrazine-2-carboxylate; |
| Density: | 1.669 g/cm3 |
| Boiling Point: | 289 °C at 760 mmHg |
| Flash Point: | 128.6 °C |
| PSA: | 52.08000 |
| LogP: | 1.02570 |
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Specification
The CAS registry number of methyl 5-bromopyrazine-2-carboxylate is 210037-58-4. The IUPAC name is Methyl 5-bromopyrazine-2-carboxylate. In addition, the molecular formula is C6H5BrN2O2 and the molecular weight is 217.02. It should be stored in the dry and cool environment.
The physical properties of 2-Pyrazinecarboxylicacid, 5-bromo-, methyl ester are as following: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.06; (6)ACD/BCF (pH 7.4): 2.06; (7)ACD/KOC (pH 5.5): 58.33; (8)ACD/KOC (pH 7.4): 58.33; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 41.89 cm3; (15)Molar Volume: 129.9 cm3; (16)Polarizability: 16.6×10-24cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.669 g/cm3; (19)Flash Point: 128.6 °C; (20)Enthalpy of Vaporization: 52.82 kJ/mol; (21)Boiling Point: 289 °C at 760 mmHg; (22)Vapour Pressure: 0.00227 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cnc(cn1)Br
(2)InChI: InChI=1/C6H5BrN2O2/c1-11-6(10)4-2-9-5(7)3-8-4/h2-3H,1H3
(3)InChIKey: PVTAJWAGBTWOPG-UHFFFAOYAW