4-bromo-2-chloro-6-nitroaniline

• ChemBase ID: 290228
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: Nc1c([N+](=O)[O-])cc(Br)cc1Cl
• Canonical SMILES: Brc1cc(Cl)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4BrClN2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
• InChIKey: IZJHDXGYFMAJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-nitroaniline
• IUPAC Traditional name: 4-bromo-2-chloro-6-nitroaniline
• Synonyms: 4-Bromo-2-chloro-6-nitroaniline

Database IDs

• CAS Number: 34033-41-5
• PubChem SID: 180675759
• PubChem CID: 13443119

CALCULATED PROPERTIES

• Acid pKa: 13.422802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1071014
• LogD (pH = 7.4): 3.107101
• Log P: 3.1071014
• Molar Refractivity: 49.5065 cm^3
• Polarizability: 18.381382 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%