2-[4-(difluoromethoxy)-3-ethoxyphenyl]acetonitrile

• ChemBase ID: 261342
• Molecular Formular: C11H11F2NO2
• Molecular Mass: 227.2073464
• Monoisotopic Mass: 227.07578504
• SMILES: N#CCc1cc(c(OC(F)F)cc1)OCC
• Canonical SMILES: CCOc1cc(CC#N)ccc1OC(F)F
• InChI: InChI=1S/C11H11F2NO2/c1-2-15-10-7-8(5-6-14)3-4-9(10)16-11(12)13/h3-4,7,11H,2,5H2,1H3
• InChIKey: SJVDSXRKXPLEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethoxy)-3-ethoxyphenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(difluoromethoxy)-3-ethoxyphenyl]acetonitrile
• Synonyms: 2-[4-(difluoromethoxy)-3-ethoxyphenyl]acetonitrile

Database IDs

• MDL Number: MFCD12912861
• PubChem SID: 164317252
• PubChem CID: 45791775

CALCULATED PROPERTIES

• Acid pKa: 13.800659
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6371667
• LogD (pH = 7.4): 2.6371665
• Log P: 2.6371667
• Molar Refractivity: 54.0288 cm^3
• Polarizability: 20.280582 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%