3-fluoropyridine-2-carboxylic acid

• ChemBase ID: 29990
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: c1(c(cccn1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1F
• InChI: InChI=1S/C6H4FNO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)
• InChIKey: IRERRSXDWUCFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-fluoropyridine-2-carboxylic acid
• Synonyms: 3-Fluoro-2-pyridinecarboxylic acid; 3-Fluoropicolinic acid; 3-Fluoropyridine-2-carboxylic acid; 3-Fluoropicolinic acid

Database IDs

• CAS Number: 152126-31-3
• MDL Number: MFCD04114108
• PubChem SID: 160993297
• PubChem CID: 2762786

CALCULATED PROPERTIES

• Acid pKa: 4.160582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60606956
• LogD (pH = 7.4): -2.2359033
• Log P: 0.94170856
• Molar Refractivity: 31.0017 cm^3
• Polarizability: 11.611865 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154°C (dec.); 167 - 169 (dec) °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%