ethyl 3-fluoropyridine-2-carboxylate

• ChemBase ID: 61582
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: c1(C(=O)OCC)ncccc1F
• Canonical SMILES: CCOC(=O)c1ncccc1F
• InChI: InChI=1S/C8H8FNO2/c1-2-12-8(11)7-6(9)4-3-5-10-7/h3-5H,2H2,1H3
• InChIKey: RSPHTIQPMLLATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-fluoropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-fluoropyridine-2-carboxylate
• Synonyms: Ethyl 3-fluoropyridine-2-carboxylate

Database IDs

• CAS Number: 1187732-69-9
• MDL Number: MFCD11616884
• PubChem SID: 162027323
• PubChem CID: 46311381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4444083
• LogD (pH = 7.4): 1.4444106
• Log P: 1.4444106
• Molar Refractivity: 40.5194 cm^3
• Polarizability: 15.458078 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%