2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

• ChemBase ID: 261540
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: C(COc1c(cc(cc1)CC#N)OCC)(F)(F)F
• Canonical SMILES: CCOc1cc(CC#N)ccc1OCC(F)(F)F
• InChI: InChI=1S/C12H12F3NO2/c1-2-17-11-7-9(5-6-16)3-4-10(11)18-8-12(13,14)15/h3-4,7H,2,5,8H2,1H3
• InChIKey: WBYXSJVUAPIXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• Synonyms: 2-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD12912920
• PubChem SID: 164317450
• PubChem CID: 45791830

CALCULATED PROPERTIES

• Acid pKa: 13.883814
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6655047
• LogD (pH = 7.4): 2.6655045
• Log P: 2.6655047
• Molar Refractivity: 59.47 cm^3
• Polarizability: 21.956312 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%