6-chloro-3-fluoropyridine-2-carboxylic acid

• ChemBase ID: 284103
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(nc(ccc1F)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(n1)C(=O)O)F
• InChI: InChI=1S/C6H3ClFNO2/c7-4-2-1-3(8)5(9-4)6(10)11/h1-2H,(H,10,11)
• InChIKey: YGDRQLYJJGEHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-3-fluoropyridine-2-carboxylic acid
• Synonyms: 6-chloro-3-fluoropyridine-2-carboxylic acid; 6-Chloro-3-fluoropicolinic acid; 2-CHLORO-5-FLUOROPYRIDINE-6-CARBOXYLIC ACID

Database IDs

• CAS Number: 884494-76-2
• MDL Number: MFCD04972387
• PubChem SID: 180669634
• PubChem CID: 44754787

CALCULATED PROPERTIES

• Acid pKa: 3.8967443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15707785
• LogD (pH = 7.4): -1.4493498
• Log P: 1.7659304
• Molar Refractivity: 36.8678 cm^3
• Polarizability: 13.660169 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.553

Product Information

• Purity: 95%; 95+%; 98%