4-bromo-3-chloro-2-nitroaniline

• ChemBase ID: 237222
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: c1([N+](=O)[O-])c(c(ccc1N)Br)Cl
• Canonical SMILES: [O-][N+](=O)c1c(N)ccc(c1Cl)Br
• InChI: InChI=1S/C6H4BrClN2O2/c7-3-1-2-4(9)6(5(3)8)10(11)12/h1-2H,9H2
• InChIKey: CQFJUGCVNFUHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chloro-2-nitroaniline
• IUPAC Traditional name: 4-bromo-3-chloro-2-nitroaniline
• Synonyms: 4-bromo-3-chloro-2-nitroaniline

Database IDs

• MDL Number: MFCD09878187
• PubChem SID: 164293132
• PubChem CID: 26599156

CALCULATED PROPERTIES

• Acid pKa: 14.992416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1071014
• LogD (pH = 7.4): 3.1071014
• Log P: 3.1071014
• Molar Refractivity: 50.5107 cm^3
• Polarizability: 18.417664 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.216

Product Information

• Purity: 95%