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

• ChemBase ID: 293128
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: O=C(O)c1c(F)nc(Cl)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1F)Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
• InChIKey: GSSVAHBRTISODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-fluoropyridine-3-carboxylic acid
• Synonyms: 6-Chloro-2-fluoronicotinic acid

Database IDs

• CAS Number: 1211578-46-9
• MDL Number: MFCD16610397
• PubChem SID: 180678659
• PubChem CID: 71464004

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0136781
• Log P: 1.7740108
• Molar Refractivity: 38.2545 cm^3
• Polarizability: 13.662825 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.5261836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7575616

PROPERTIES

Product Information

• Purity: 95+%