2-(2,4-difluorophenoxy)acetonitrile

• ChemBase ID: 42770
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: c1cc(c(cc1F)F)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1F)F
• InChI: InChI=1S/C8H5F2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
• InChIKey: RQGCOFGRVHZLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)acetonitrile
• Synonyms: 2-(2,4-Difluorophenoxy)acetonitrile

Database IDs

• MDL Number: MFCD09152762
• PubChem SID: 162047533
• PubChem CID: 24213743

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6369106
• LogD (pH = 7.4): 1.6369106
• Log P: 1.6369106
• Molar Refractivity: 38.0179 cm^3
• Polarizability: 14.043984 Å^3
• Polar Surface Area: 33.02 Å^2

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%