1,2,3-tribromo-5-nitrobenzene

• ChemBase ID: 813137
• Molecular Formular: C6H2Br3NO2
• Molecular Mass: 359.79758
• Monoisotopic Mass: 356.76356431
• SMILES: c1(c(c(cc(c1)[N+](=O)[O-])Br)Br)Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1)Br)Br
• InChI: InChI=1S/C6H2Br3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
• InChIKey: AKLYERMMCABILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-tribromo-5-nitrobenzene
• IUPAC Traditional name: 1,2,3-tribromo-5-nitrobenzene
• Synonyms: 1,2,3-TRIBROMO-5-NITROBENZENE

Database IDs

• CAS Number: 3460-20-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2194877
• LogD (pH = 7.4): 4.2194877
• Log P: 4.2194877
• Molar Refractivity: 55.2469 cm^3
• Polarizability: 21.593903 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%