2-bromo-1-chloro-4-nitrobenzene

• ChemBase ID: 68609
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(cc(c(cc1)Cl)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Br)Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
• InChIKey: CGTVUAQWGSZCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-chloro-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1-chloro-4-nitrobenzene
• Synonyms: 2-bromo-1-chloro-4-nitrobenzene; 3-Bromo-4-chloronitrobenzene; 3-Bromo-4-chloronitrobenzene 95+%

Database IDs

• CAS Number: 16588-26-4
• MDL Number: MFCD00100437
• PubChem SID: 162034339
• PubChem CID: 2735549

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 17.20927 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C; 57-59°C
• Hydrophobicity(logP): 3.321

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%