2-(difluoromethoxy)benzonitrile

• ChemBase ID: 95064
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: N#Cc1c(cccc1)OC(F)F
• Canonical SMILES: N#Cc1ccccc1OC(F)F
• InChI: InChI=1S/C8H5F2NO/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-4,8H
• InChIKey: PLTPHQGNJHSBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)benzonitrile
• IUPAC Traditional name: 2-(difluoromethoxy)benzonitrile
• Synonyms: 2-(Difluoromethoxy)benzonitrile 97%; 2-(difluoromethoxy)benzonitrile

Database IDs

• CAS Number: 56935-78-5
• MDL Number: MFCD00221469
• PubChem SID: 162081715
• PubChem CID: 2774113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.598429
• LogD (pH = 7.4): 2.598429
• Log P: 2.598429
• Molar Refractivity: 38.2517 cm^3
• Polarizability: 14.237811 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/15mm
• Hydrophobicity(logP): 2.265

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; 97%