1-bromo-2-fluoro-4-nitrobenzene

• ChemBase ID: 93546
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: [N+](=O)(c1cc(c(cc1)Br)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C6H3BrFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: AZYQMHQOHNGPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-nitrobenzene
• Synonyms: 1-Bromo-2-fluoro-4-nitrobenzene; 4-Bromo-3-fluoronitrobenzene; 1-Bromo-2-fluoro-4-nitrobenzene

Database IDs

• CAS Number: 185331-69-5
• MDL Number: MFCD05865088
• PubChem SID: 162080231
• PubChem CID: 2756994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8246846
• LogD (pH = 7.4): 2.8246846
• Log P: 2.8246846
• Molar Refractivity: 40.2177 cm^3
• Polarizability: 15.111485 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%