ethyl 4-cyano-3-fluorobenzoate

• ChemBase ID: 43394
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1c(c(cc(c1)C(=O)OCC)F)C#N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)F)C#N
• InChI: InChI=1S/C10H8FNO2/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-5H,2H2,1H3
• InChIKey: OEYSQQVQGGLOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyano-3-fluorobenzoate
• IUPAC Traditional name: ethyl 4-cyano-3-fluorobenzoate
• Synonyms: Ethyl 4-cyano-3-fluorobenzenecarboxylate

Database IDs

• CAS Number: 952183-53-8
• MDL Number: MFCD09607944
• PubChem SID: 162048157
• PubChem CID: 21284546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3323288
• LogD (pH = 7.4): 2.3323288
• Log P: 2.3323288
• Molar Refractivity: 48.7699 cm^3
• Polarizability: 18.14883 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%