4-bromo-1-(4-bromophenyl)-2-nitrobenzene

• ChemBase ID: 293292
• Molecular Formular: C12H7Br2NO2
• Molecular Mass: 356.99748
• Monoisotopic Mass: 354.88435247
• SMILES: O=[N+](c1cc(Br)ccc1c1ccc(Br)cc1)[O-]
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C12H7Br2NO2/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15(16)17/h1-7H
• InChIKey: FMSJGXRUJCWSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(4-bromophenyl)-2-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-(4-bromophenyl)-2-nitrobenzene
• Synonyms: 4,4'-Dibromo-2-nitro-1,1'-biphenyl

Database IDs

• CAS Number: 439797-69-0
• MDL Number: MFCD05854318
• PubChem SID: 180678823
• PubChem CID: 1519133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0979605
• LogD (pH = 7.4): 5.0979605
• Log P: 5.0979605
• Molar Refractivity: 72.7603 cm^3
• Polarizability: 28.780226 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%