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

• ChemBase ID: 261343
• Molecular Formular: C10H9F2NO2
• Molecular Mass: 213.1807664
• Monoisotopic Mass: 213.06013497
• SMILES: c1(OC(F)F)c(ccc(c1)CC#N)OC
• Canonical SMILES: N#CCc1ccc(c(c1)OC(F)F)OC
• InChI: InChI=1S/C10H9F2NO2/c1-14-8-3-2-7(4-5-13)6-9(8)15-10(11)12/h2-3,6,10H,4H2,1H3
• InChIKey: VQMDIAMWGYBMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912862
• PubChem SID: 164317253
• PubChem CID: 18973701

CALCULATED PROPERTIES

• Acid pKa: 13.75458
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2803588
• LogD (pH = 7.4): 2.2803586
• Log P: 2.2803588
• Molar Refractivity: 49.2802 cm^3
• Polarizability: 18.470984 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%