methyl 3-fluoropyridine-2-carboxylate

• ChemBase ID: 238213
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(C(=O)OC)ncccc1F
• Canonical SMILES: COC(=O)c1ncccc1F
• InChI: InChI=1S/C7H6FNO2/c1-11-7(10)6-5(8)3-2-4-9-6/h2-4H,1H3
• InChIKey: CZBVTGOJEKVWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoropyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-fluoropyridine-2-carboxylate
• Synonyms: methyl 3-fluoropyridine-2-carboxylate

Database IDs

• MDL Number: MFCD06659496
• PubChem SID: 164294123
• PubChem CID: 26746991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0876004
• LogD (pH = 7.4): 1.0876026
• Log P: 1.0876026
• Molar Refractivity: 35.7708 cm^3
• Polarizability: 13.644217 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.099

Product Information

• Purity: 95%