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

• ChemBase ID: 68502
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: c1(c(c(c(cc1)Br)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)F)Br
• InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
• InChIKey: GXNBBNIEEJTQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1003708-24-4
• MDL Number: MFCD09839215
• PubChem SID: 162034233
• PubChem CID: 29919664

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: 15.073845 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%