5-chloro-6-fluoropyridine-3-carboxylic acid

• ChemBase ID: 32148
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: C(=O)(c1cc(c(nc1)F)Cl)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)Cl)F
• InChI: InChI=1S/C6H3ClFNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: NHESJWPBKSDWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-fluoropyridine-3-carboxylic acid
• Synonyms: 5-Chloro-6-fluoronicotinic acid

Database IDs

• CAS Number: 38185-57-8
• MDL Number: MFCD03426923
• PubChem SID: 160995455
• PubChem CID: 3671579

CALCULATED PROPERTIES

• Acid pKa: 3.728523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21741551
• LogD (pH = 7.4): -1.7399225
• Log P: 1.5538336
• Molar Refractivity: 37.1932 cm^3
• Polarizability: 13.638916 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: 98%