1-bromo-3,5-difluoro-2-nitrobenzene

• ChemBase ID: 68984
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: c1(c(cc(cc1F)F)Br)[N+](=O)[O-]
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H2BrF2NO2/c7-4-1-3(8)2-5(9)6(4)10(11)12/h1-2H
• InChIKey: XIDAMEPMZLNCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-difluoro-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-3,5-difluoro-2-nitrobenzene
• Synonyms: 2-Bromo-4,6-difluoronitrobenzene

Database IDs

• CAS Number: 884494-38-6
• MDL Number: MFCD04112501
• PubChem SID: 162034714
• PubChem CID: 44754907

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: 15.075249 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+%