6-(4-fluorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811501
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: OC(=O)c1cccc(n1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14-10)12(15)16/h1-7H,(H,15,16)
• InChIKey: WEEVXEKXCIBZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(4-fluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(4-FLUOROPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 863704-60-3

CALCULATED PROPERTIES

• Acid pKa: 0.95005924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0612075
• LogD (pH = 7.4): -0.3370839
• Log P: 1.6971557
• Molar Refractivity: 55.7659 cm^3
• Polarizability: 22.36208 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%