4-(difluoromethoxy)benzonitrile

• ChemBase ID: 9617
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: c1c(ccc(c1)C#N)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C#N)F
• InChI: InChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H
• InChIKey: OGMOYCCCAFJQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)benzonitrile
• IUPAC Traditional name: 4-(difluoromethoxy)benzonitrile
• Synonyms: 4-(Difluoromethoxy)benzonitrile; 4-Cyano-alpha,alpha-difluoroanisole; 4-Cyanophenyl difluoromethyl ether; 4-(Difluoromethoxy)benzonitrile 98%

Database IDs

• CAS Number: 90446-25-6
• MDL Number: MFCD00085006
• PubChem SID: 160972924
• PubChem CID: 2736990

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: 14.23517 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%