6-(chlorodifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 97207
• Molecular Formular: C7H4ClF2NO2
• Molecular Mass: 207.5619664
• Monoisotopic Mass: 206.98986249
• SMILES: n1cc(ccc1C(F)(F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)C(Cl)(F)F
• InChI: InChI=1S/C7H4ClF2NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
• InChIKey: YFQALOAFAGQMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chlorodifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(chlorodifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 6-[Chloro(difluoro)methyl]pyridine-3-carboxylic acid; 6-(Chlorodifluoromethyl)nicotinic acid 98%

Database IDs

• MDL Number: MFCD04972714
• PubChem SID: 162083818
• PubChem CID: 40427098

CALCULATED PROPERTIES

• Acid pKa: 3.718799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10230107
• LogD (pH = 7.4): -1.4145108
• Log P: 1.8835417
• Molar Refractivity: 41.5938 cm^3
• Polarizability: 15.313283 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant