1-(difluoromethyl)-2-nitrobenzene

• ChemBase ID: 293363
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O=[N+](c1ccccc1C(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(F)F
• InChI: InChI=1S/C7H5F2NO2/c8-7(9)5-3-1-2-4-6(5)10(11)12/h1-4,7H
• InChIKey: QQJFTEZEGZZSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64747-65-5
• PubChem SID: 180678894
• PubChem CID: 20140490

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: 37.4625 cm^3
• Polarizability: 13.693618 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%