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CAS No.: | 293294-72-1 |
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Name: | 4-bromo-6-(methoxycarbonyl)picolinic acid |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C8H6BrNO4 |
Molecular Weight: | 260.04 |
Synonyms: | 4-Bromo-6-methoxycarbonyl-pyridine-2-carboxylic acid; |
Density: | 1.742 g/cm3 |
Boiling Point: | 435.612 °C at 760 mmHg |
Flash Point: | 217.251 °C |
PSA: | 76.49000 |
LogP: | 1.32890 |
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The 2,6-Pyridinedicarboxylic acid, 4-bromo-, monomethyl ester with CAS registry number of 293294-72-1 is also known as 4-Bromo-6-(methoxycarbonyl)picolinic acid. The systematic name is 4-Bromo-6-methoxycarbonyl-pyridine-2-carboxylic acid. In addition, the formula is C8H6BrNO4 and the molecular weight is 260.04.
Physical properties about 2,6-Pyridinedicarboxylic acid, 4-bromo-, monomethyl ester are: (1)ACD/LogP: 1.03; (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: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3 ; (10)Index of Refraction: 1.595; (11)Molar Refractivity: 50.738 cm3; (12)Molar Volume: 149.264 cm3; (13)Surface Tension: 62.029 dyne/cm; (14)Density: 1.742 g/cm3; (15)Flash Point: 217.251 °C; (16)Enthalpy of Vaporization: 72.931 kJ/mol; (17)Boiling Point: 435.612 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 2,6-Pyridinedicarboxylic acid, 4-bromo-, monomethyl ester: it is prepared by esterification reaction of methanol with 4-bromo-pyridine-2,6-dicarboxylic acid. The reaction needs reagent conc. H2SO4 and solvent H2O at the temperature of 20 °C. The yield is about 37%.
You can still convert the following datas into molecular structure:
1. SMILES:COC(=O)c1cc(cc(n1)C(=O)O)Br
2. InChI:InChI=1/C8H6BrNO4/c1-14-8(13)6-3-4(9)2-5(10-6)7(11)12/h2-3H,1H3,(H,11,12)
3. InChIKey:QCOHUYJZSNJBBC-UHFFFAOYAM
4. Std. InChI:InChI=1S/C8H6BrNO4/c1-14-8(13)6-3-4(9)2-5(10-6)7(11)12/h2-3H,1H3,(H,11,12)
5. Std. InChIKey:QCOHUYJZSNJBBC-UHFFFAOYSA-N