6-(3-chloro-5-fluorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 292228
• Molecular Formular: C12H7ClFNO2
• Molecular Mass: 251.6408832
• Monoisotopic Mass: 251.01493437
• SMILES: O=C(O)c1nc(c2cc(F)cc(Cl)c2)ccc1
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H7ClFNO2/c13-8-4-7(5-9(14)6-8)10-2-1-3-11(15-10)12(16)17/h1-6H,(H,16,17)
• InChIKey: ZGEQMAXVULGCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chloro-5-fluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-chloro-5-fluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-Chloro-5-fluorophenyl)picolinic acid

Database IDs

• CAS Number: 1261932-98-2
• MDL Number: MFCD18317709
• PubChem SID: 180677759
• PubChem CID: 53223577

CALCULATED PROPERTIES

• Acid pKa: 0.93257266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6828662
• LogD (pH = 7.4): 0.2575021
• Log P: 2.511133
• Molar Refractivity: 60.5707 cm^3
• Polarizability: 24.273926 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%