6-chloro-5-fluoropyridine-2-carboxylic acid

• ChemBase ID: 61807
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(ccc(c(n1)Cl)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(n1)Cl)F
• InChI: InChI=1S/C6H3ClFNO2/c7-5-3(8)1-2-4(9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: JHFKXHUKNYFWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-fluoropyridine-2-carboxylic acid
• Synonyms: 6-Chloro-5-fluoropicolinic acid; 6-Chloro-5-fluoropyridine-2-carboxylic acid

Database IDs

• CAS Number: 860296-24-8
• MDL Number: MFCD13185819
• PubChem SID: 162027546
• PubChem CID: 11412672

CALCULATED PROPERTIES

• Acid pKa: 3.6642475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06742488
• LogD (pH = 7.4): -1.5536002
• Log P: 1.7659304
• Molar Refractivity: 36.8678 cm^3
• Polarizability: 13.685367 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%