1-(difluoromethyl)-4-nitrobenzene

• ChemBase ID: 53674
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: c1(ccc(cc1)[N+](=O)[O-])C(F)F
• Canonical SMILES: FC(c1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H
• InChIKey: RMHPWPAKPAVHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(difluoromethyl)-4-nitrobenzene
• Synonyms: 1-(difluoromethyl)-4-nitrobenzene; 1-(Difluoromethyl)-4-nitro-benzene

Database IDs

• CAS Number: 29848-57-5
• MDL Number: MFCD16659620
• PubChem SID: 162058437
• PubChem CID: 640443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.302318
• LogD (pH = 7.4): 2.302318
• Log P: 2.302318
• Molar Refractivity: 38.4667 cm^3
• Polarizability: 13.692766 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.08

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%; 97%