2-bromo-3,4-difluoro-1-nitrobenzene

• ChemBase ID: 293782
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: O=[N+](c1ccc(F)c(F)c1Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Br)F)F
• InChI: InChI=1S/C6H2BrF2NO2/c7-5-4(10(11)12)2-1-3(8)6(5)9/h1-2H
• InChIKey: OANBJAYTIQWYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4-difluoro-1-nitrobenzene
• IUPAC Traditional name: 2-bromo-3,4-difluoro-1-nitrobenzene
• Synonyms: 2-Bromo-3,4-difluoro-1-nitrobenzene

Database IDs

• CAS Number: 350699-92-2
• PubChem SID: 180679313
• PubChem CID: 574589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9673865
• LogD (pH = 7.4): 2.9673865
• Log P: 2.9673865
• Molar Refractivity: 40.4341 cm^3
• Polarizability: 15.078686 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%