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CAS No.: | 213771-32-5 |
---|---|
Name: | 5-Bromo-3-methylpyridine-2-carboxylic acid methyl ester |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C8H8BrNO2 |
Molecular Weight: | 230.061 |
Synonyms: | Methyl5-bromo-3-methylpyridine-2-carboxylate; |
Density: | 1.503 g/cm3 |
Boiling Point: | 302.2 °C at 760 mmHg |
Flash Point: | 136.6 °C |
PSA: | 39.19000 |
LogP: | 1.93910 |
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The methyl 5-bromo-3-methyl-pyridine-2-carboxylate, with CAS registry number 213771-32-5, has the systematic name of Methyl 5-bromo-3-methylpyridine-2-carboxylate. Besides this, it is also called 5-Bromo-3-methylpyridine-2-carboxylic acid methyl ester. And the chemical formula of this chemical is C8H8BrNO2.
Physical properties of methyl 5-bromo-3-methyl-pyridine-2-carboxylate: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.47; (6)ACD/BCF (pH 7.4): 18.47; (7)ACD/KOC (pH 5.5): 280.62; (8)ACD/KOC (pH 7.4): 280.62; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 48.63 cm3; (15)Molar Volume: 153 cm3; (16)Polarizability: 19.27×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.503 g/cm3; (19)Flash Point: 136.6 °C; (20)Enthalpy of Vaporization: 54.24 kJ/mol; (21)Boiling Point: 302.2 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(cnc1C(=O)OC)Br
(2)InChI: InChI=1/C8H8BrNO2/c1-5-3-6(9)4-10-7(5)8(11)12-2/h3-4H,1-2H3
(3)InChIKey: KZPOANNAYCXMSH-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H8BrNO2/c1-5-3-6(9)4-10-7(5)8(11)12-2/h3-4H,1-2H3
(5)Std. InChIKey: KZPOANNAYCXMSH-UHFFFAOYSA-N