ethyl 2-cyano-2-(3-fluorophenyl)acetate

• ChemBase ID: 239012
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: C(C(=O)OCC)(c1cc(F)ccc1)C#N
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)F)C#N
• InChI: InChI=1S/C11H10FNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3
• InChIKey: NZDDOGDUKXFCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(3-fluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(3-fluorophenyl)acetate
• Synonyms: ethyl 2-cyano-2-(3-fluorophenyl)acetate

Database IDs

• MDL Number: MFCD03412585
• PubChem SID: 164294922
• PubChem CID: 62878035

CALCULATED PROPERTIES

• Acid pKa: 11.090017
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0490246
• LogD (pH = 7.4): 2.0489373
• Log P: 2.0490258
• Molar Refractivity: 52.3707 cm^3
• Polarizability: 19.856617 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%