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

• ChemBase ID: 51418
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(c(cc(cc1)F)C(F)F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)C(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4F3NO2/c8-4-1-2-6(11(12)13)5(3-4)7(9)10/h1-3,7H
• InChIKey: ADBUIWGABVQONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14698664
• PubChem SID: 162056181
• PubChem CID: 46311787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.44502
• LogD (pH = 7.4): 2.44502
• Log P: 2.44502
• Molar Refractivity: 38.6831 cm^3
• Polarizability: 13.609368 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%