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868171-67-9

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Basic Information
CAS No.: 868171-67-9
Name: 3-Pyridinecarboxylic acid, 1-(4-fluorophenyl)-1,2-dihydro-2-oxo-
Article Data: 23
Molecular Structure:
Molecular Structure of 868171-67-9 (3-Pyridinecarboxylic acid, 1-(4-fluorophenyl)-1,2-dihydro-2-oxo-)
Formula: C13H9BrFNO3
Molecular Weight: 233.199
Synonyms: 5-Bromo-1-(4-fluoro-phenyl)-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid methyl ester;
Density: 1.655 g/cm3
Melting Point: 213-215 °C
Boiling Point: 402.3 °C at 760 mmHg
Flash Point: 197.1 °C
PSA: 59.30000
LogP: 1.67480
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Specification

The CAS registry number of 3-Pyridinecarboxylic acid, 1-(4-fluorophenyl)-1,2-dihydro-2-oxo- is 868171-67-9. This chemical is also named as 5-Bromo-1-(4-fluoro-phenyl)-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid methyl ester. In addition, its molecular formula is C13H9BrFNO3 and molecular weight is 326.1179. Its systematic name is called methyl 5-bromo-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridine-3-carboxylate.

Physical properties about 3-Pyridinecarboxylic acid, 1-(4-fluorophenyl)-1,2-dihydro-2-oxo- are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Index of Refraction: 1.619; (7)Molar Refractivity: 69.12 cm3; (8)Molar Volume: 196.9 cm3; (9)Surface Tension: 56.3 dyne/cm; (10)Density: 1.655 g/cm3; (11)Flash Point: 197.1 °C; (12)Enthalpy of Vaporization: 65.35 kJ/mol; (13)Boiling Point: 402.3 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)N2/C=C(\C=C(\Br)C2=O)C(=O)OC
(2)InChI: InChI=1/C13H9BrFNO3/c1-19-13(18)8-6-11(14)12(17)16(7-8)10-4-2-9(15)3-5-10/h2-7H,1H3
(3)InChIKey: MFLOEMJHBPDMHW-UHFFFAOYAP