1-bromo-4,5-dichloro-2-nitrobenzene

• ChemBase ID: 75834
• Molecular Formular: C6H2BrCl2NO2
• Molecular Mass: 270.89558
• Monoisotopic Mass: 268.86459567
• SMILES: Clc1c(cc(c(c1)[N+](=O)[O-])Br)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1Br)Cl
• InChI: InChI=1S/C6H2BrCl2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
• InChIKey: NDJFXRVGCQJCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4,5-dichloro-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4,5-dichloro-2-nitrobenzene
• Synonyms: 1-Bromo-4,5-dichloro-2-nitrobenzene; 2-Bromo-4,5-dichloronitrobenzene

Database IDs

• CAS Number: 93361-94-5
• MDL Number: MFCD07780670
• PubChem SID: 162040752
• PubChem CID: 13168001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8900719
• LogD (pH = 7.4): 3.8900719
• Log P: 3.8900719
• Molar Refractivity: 50.6151 cm^3
• Polarizability: 19.238956 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64°C

Safety Information

• Storage Warning: Irritant/Keep Cold