1-bromo-3-fluoro-5-nitrobenzene

• ChemBase ID: 69039
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])F)Br
• Canonical SMILES: Fc1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrFNO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• InChIKey: SWXVEPMSQBEVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-5-nitrobenzene
• Synonyms: 1-Bromo-3-fluoro-5-nitrobenzene

Database IDs

• CAS Number: 7087-65-2
• MDL Number: MFCD09955454
• PubChem SID: 162034768
• PubChem CID: 15020157

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: 15.10573 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+%; 97%