2-[3-(difluoromethoxy)phenyl]acetonitrile

• ChemBase ID: 9627
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: c1cc(cc(c1)CC#N)OC(F)F
• Canonical SMILES: N#CCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C9H7F2NO/c10-9(11)13-8-3-1-2-7(6-8)4-5-12/h1-3,6,9H,4H2
• InChIKey: LBUREXPMNBZKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(difluoromethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-(difluoromethoxy)phenyl]acetonitrile
• Synonyms: 3-(Difluoromethoxy)phenylacetonitrile; 3-(Difluoromethoxy)phenylacetonitrile 98%

Database IDs

• CAS Number: 41429-18-9
• MDL Number: MFCD00236241
• PubChem SID: 160972934
• PubChem CID: 2737017

CALCULATED PROPERTIES

• Acid pKa: 13.809612
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.43803
• LogD (pH = 7.4): 2.4380298
• Log P: 2.43803
• Molar Refractivity: 42.817 cm^3
• Polarizability: 15.906593 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false