4-bromo-2-chloro-5-nitroaniline

• ChemBase ID: 290227
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: Nc1cc([N+](=O)[O-])c(Br)cc1Cl
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1Br)Cl
• InChI: InChI=1S/C6H4BrClN2O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,9H2
• InChIKey: OZMQSRBHILCYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-5-nitroaniline
• IUPAC Traditional name: 4-bromo-2-chloro-5-nitroaniline
• Synonyms: 4-Bromo-2-chloro-5-nitroaniline

Database IDs

• CAS Number: 872820-00-3
• PubChem SID: 180675758
• PubChem CID: 53216256

CALCULATED PROPERTIES

• Acid pKa: 17.80273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4570997
• LogD (pH = 7.4): 2.4571013
• Log P: 2.4571013
• Molar Refractivity: 49.5065 cm^3
• Polarizability: 18.386934 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%