ethyl 2-cyano-2-(3,5-difluorophenyl)acetate

• ChemBase ID: 285263
• Molecular Formular: C11H9F2NO2
• Molecular Mass: 225.1914664
• Monoisotopic Mass: 225.06013497
• SMILES: C(c1cc(cc(c1)F)F)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(c1cc(F)cc(c1)F)C#N
• InChI: InChI=1S/C11H9F2NO2/c1-2-16-11(15)10(6-14)7-3-8(12)5-9(13)4-7/h3-5,10H,2H2,1H3
• InChIKey: HMCJFZKHAIRFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(3,5-difluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(3,5-difluorophenyl)acetate
• Synonyms: ethyl 2-cyano-2-(3,5-difluorophenyl)acetate

Database IDs

• MDL Number: MFCD11977173
• PubChem SID: 180670794
• PubChem CID: 11806348

CALCULATED PROPERTIES

• Acid pKa: 10.283348
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1917205
• LogD (pH = 7.4): 2.1911604
• Log P: 2.1917276
• Molar Refractivity: 52.5871 cm^3
• Polarizability: 19.648245 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%