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

• ChemBase ID: 42236
• Molecular Formular: C6H2BrF2NO2
• Molecular Mass: 237.9863864
• Monoisotopic Mass: 236.92369675
• SMILES: c1c(c(cc(c1[N+](=O)[O-])F)F)Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1F)F
• InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H
• InChIKey: OOUUWURPSUSDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 345-24-4
• MDL Number: MFCD00129166
• PubChem SID: 162046999
• PubChem CID: 223078

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: 15.075134 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C @ 0.4mmHg; 85°C/0.4mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%