6-chloro-4-fluoropyridine-2-carboxylic acid

• ChemBase ID: 815155
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: OC(=O)c1cc(cc(n1)Cl)F
• Canonical SMILES: Fc1cc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C6H3ClFNO2/c7-5-2-3(8)1-4(9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: YWMDKZNKMYVYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-fluoropyridine-2-carboxylic acid
• Synonyms: 6-chloro-4-fluoropicolinic acid

Database IDs

• CAS Number: 1060809-28-0

CALCULATED PROPERTIES

• Log P: 1.7659304
• Molar Refractivity: 36.8678 cm^3
• Polarizability: 13.664203 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.4648843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2621674
• LogD (pH = 7.4): -1.6204294

PROPERTIES

Product Information

• Purity: 98%