5-chloro-3-fluoropyridine-2-carboxylic acid

• ChemBase ID: 98747
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: n1c(c(cc(c1)Cl)F)C(=O)O
• Canonical SMILES: Clc1cnc(c(c1)F)C(=O)O
• InChI: InChI=1S/C6H3ClFNO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
• InChIKey: ISWYPIVHUPCJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-fluoropyridine-2-carboxylic acid
• Synonyms: 5-Chloro-3-fluoropicolinic acid; 2-Carboxy-5-chloro-3-fluoropyridine; 5-Chloro-3-fluoropyridine-2-carboxylic acid

Database IDs

• CAS Number: 207994-08-9
• MDL Number: MFCD12827555
• PubChem SID: 162085119
• PubChem CID: 11769070

CALCULATED PROPERTIES

• Acid pKa: 3.9802816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.015041207
• LogD (pH = 7.4): -1.6258173
• Log P: 1.5457532
• Molar Refractivity: 35.8065 cm^3
• Polarizability: 13.626605 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: Harmful/Irritant