1-(difluoromethoxy)-2-nitrobenzene

• ChemBase ID: 9633
• Molecular Formular: C7H5F2NO3
• Molecular Mass: 189.1163064
• Monoisotopic Mass: 189.02374947
• SMILES: c1cccc(c1[N+](=O)[O-])OC(F)F
• Canonical SMILES: FC(Oc1ccccc1[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO3/c8-7(9)13-6-4-2-1-3-5(6)10(11)12/h1-4,7H
• InChIKey: VICWTNGFGCVEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-2-nitrobenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-2-nitrobenzene
• Synonyms: 2-(Difluoromethoxy)nitrobenzene; 1-(Difluoromethoxy)-2-nitrobenzene; alpha,alpha-Difluoro-2-nitroanisole; 2-(Difluoromethoxy)nitrobenzene 97%; 1-(difluoromethoxy)-2-nitrobenzene

Database IDs

• CAS Number: 22225-77-0
• MDL Number: MFCD00221470
• PubChem SID: 160972940
• PubChem CID: 2737011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.682317
• LogD (pH = 7.4): 2.682317
• Log P: 2.682317
• Molar Refractivity: 39.8548 cm^3
• Polarizability: 14.487713 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75°C/0.3mm
• Hydrophobicity(logP): 2.27

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%