2-bromo-4-chloro-1-nitrobenzene

• ChemBase ID: 68888
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(cc(cc1)Cl)Br)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrClNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H
• InChIKey: VFMAPIFSXMBTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-chloro-1-nitrobenzene
• IUPAC Traditional name: 2-bromo-4-chloro-1-nitrobenzene
• Synonyms: 2-Bromo-4-chloro-1-nitrobenzene; 2-Bromo-4-chloro-1-nitro-benzene

Database IDs

• CAS Number: 63860-31-1
• MDL Number: MFCD08437614
• PubChem SID: 162034618
• PubChem CID: 9856124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2860272
• LogD (pH = 7.4): 3.2860272
• Log P: 3.2860272
• Molar Refractivity: 44.8061 cm^3
• Polarizability: 17.202549 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+%; 98%