2-(difluoromethoxy)-4-fluoro-1-nitrobenzene

• ChemBase ID: 279474
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: [N+](=O)(c1c(OC(F)F)cc(cc1)F)[O-]
• Canonical SMILES: FC(Oc1cc(F)ccc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H4F3NO3/c8-4-1-2-5(11(12)13)6(3-4)14-7(9)10/h1-3,7H
• InChIKey: ZVZMBGQCIYWPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-4-fluoro-1-nitrobenzene
• IUPAC Traditional name: 2-(difluoromethoxy)-4-fluoro-1-nitrobenzene
• Synonyms: 2-(difluoromethoxy)-4-fluoro-1-nitrobenzene

Database IDs

• MDL Number: MFCD14698446
• PubChem SID: 164335384
• PubChem CID: 46311588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.825019
• LogD (pH = 7.4): 2.825019
• Log P: 2.825019
• Molar Refractivity: 40.0712 cm^3
• Polarizability: 14.420108 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%