1-bromo-5-fluoro-2,4-dinitrobenzene

• ChemBase ID: 261074
• Molecular Formular: C6H2BrFN2O4
• Molecular Mass: 264.9934832
• Monoisotopic Mass: 263.91819677
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])c(cc1F)Br
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(cc1F)Br
• InChI: InChI=1S/C6H2BrFN2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
• InChIKey: DLNYTDLCDYDPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5-fluoro-2,4-dinitrobenzene
• IUPAC Traditional name: 1-bromo-5-fluoro-2,4-dinitrobenzene
• Synonyms: 1-bromo-5-fluoro-2,4-dinitrobenzene

Database IDs

• MDL Number: MFCD00024181
• PubChem SID: 164316984
• PubChem CID: 223077

CALCULATED PROPERTIES

• Acid pKa: 17.67219
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7646687
• LogD (pH = 7.4): 2.7646687
• Log P: 2.7646687
• Molar Refractivity: 48.5466 cm^3
• Polarizability: 17.305548 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%