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

• ChemBase ID: 288444
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: [O-][N+](=O)c1cc(F)cc(Br)c1F
• Canonical SMILES: Fc1cc(Br)c(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C6H2BrF2NO2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H
• InChIKey: ROLNDFKAQIUDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 741721-51-7
• MDL Number: MFCD18205960
• PubChem SID: 180673975
• PubChem CID: 56973645

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: 15.076293 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%