2-(difluoromethoxy)-6-fluorobenzonitrile

• ChemBase ID: 283996
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: c1(c(OC(F)F)cccc1F)C#N
• Canonical SMILES: N#Cc1c(cccc1F)OC(F)F
• InChI: InChI=1S/C8H4F3NO/c9-6-2-1-3-7(5(6)4-12)13-8(10)11/h1-3,8H
• InChIKey: AHBZEVXFBMJSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-6-fluorobenzonitrile
• IUPAC Traditional name: 2-(difluoromethoxy)-6-fluorobenzonitrile
• Synonyms: 2-(difluoromethoxy)-6-fluorobenzonitrile

Database IDs

• MDL Number: MFCD18394953
• PubChem SID: 180669527
• PubChem CID: 23448361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7411308
• LogD (pH = 7.4): 2.7411308
• Log P: 2.7411308
• Molar Refractivity: 38.4681 cm^3
• Polarizability: 14.115895 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.457

Product Information

• Purity: 95%