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| CAS No.: | 1009826-93-0 |
|---|---|
| Name: | METHYL 5-BROMO-4-PYRIMIDINECARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C6H5BrN2O2 |
| Molecular Weight: | 217.022 |
| Synonyms: | Methyl 5-bromo-4-pyrimidinecarboxylate; |
| Density: | 1.669 g/cm3 |
| Boiling Point: | 279.7 °C at 760 mmHg |
| Flash Point: | 123 °C |
| PSA: | 52.08000 |
| LogP: | 1.02570 |
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Specification
The 4-Pyrimidinecarboxylicacid, 5-bromo-, methyl ester, with the CAS registry number 1009826-93-0, is also known as Methyl 5-bromo-4-pyrimidinecarboxylate. This chemical's molecular formula is C6H5BrN2O2 and molecular weight is 217.0201. Its IUPAC name is called methyl 5-bromopyrimidine-4-carboxylate.
Physical properties of 4-Pyrimidinecarboxylicacid, 5-bromo-, methyl ester: (1)ACD/LogP: 0.30; (2)ACD/LogD (pH 5.5): 0.3; (3)ACD/LogD (pH 7.4): 0.3; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 34.75; (7)ACD/KOC (pH 7.4): 34.75; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.558; (11)Molar Refractivity: 41.89 cm3; (12)Molar Volume: 129.9 cm3; (13)Surface Tension: 53.1 dyne/cm; (14)Density: 1.669 g/cm3; (15)Flash Point: 123 °C; (16)Enthalpy of Vaporization: 51.84 kJ/mol; (17)Boiling Point: 279.7 °C at 760 mmHg; (18)Vapour Pressure: 0.00395 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=NC=NC=C1Br
(2)InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)5-4(7)2-8-3-9-5/h2-3H,1H3
(3)InChIKey: XUPQZWPAEGFTMN-UHFFFAOYSA-N