1-bromo-4,5-difluoro-2-nitrobenzene

• ChemBase ID: 240969
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: c1([N+](=O)[O-])cc(c(cc1Br)F)F
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1Br)F
• InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
• InChIKey: UWPUJVOSEQMMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4,5-difluoro-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4,5-difluoro-2-nitrobenzene
• Synonyms: 1-bromo-4,5-difluoro-2-nitrobenzene

Database IDs

• MDL Number: MFCD06808551
• PubChem SID: 164296879
• PubChem CID: 19261542

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: 41.4383 cm^3
• Polarizability: 15.072613 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.764

Product Information

• Purity: 95%