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| CAS No.: | 51171-02-9 |
|---|---|
| Name: | methyl 3-bromopyrazine-2-carboxylate |
| Molecular Structure: | |
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| Formula: | C6H5BrN2O2 |
| Molecular Weight: | 217.022 |
| Synonyms: | Methyl 3-bromopyrazine-2-carboxylate; |
| Density: | 1.67 g/cm3 |
| Melting Point: | 44ºC |
| Boiling Point: | 264.724 °C at 760 mmHg |
| Flash Point: | 113.902 °C |
| PSA: | 52.08000 |
| LogP: | 1.02570 |
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Specification
The 2-Pyrazinecarboxylic acid, 3-bromo-, methyl ester has the CAS registry number 51171-02-9. This chemical's molecular formula is C6H5BrN2O2 and molecular weight is 217.02. What's more, its systematic name is methyl 3-bromopyrazine-2-carboxylate.
Physical properties of 2-Pyrazinecarboxylic acid, 3-bromo-, methyl ester are: (1)ACD/LogP: 0.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 35; (8)ACD/KOC (pH 7.4): 35; (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: 41.899 cm3; (15)Molar Volume: 129.958 cm3; (16)Polarizability: 16.61×10-24cm3; (17)Surface Tension: 53.16 dyne/cm; (18)Density: 1.67 g/cm3; (19)Flash Point: 113.902 °C; (20)Enthalpy of Vaporization: 50.262 kJ/mol; (21)Boiling Point: 264.724 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1nccnc1Br
(2)InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3
(3)InChIKey: CMITUAXQMWSHLL-UHFFFAOYSA-N