4-bromo-2-iodo-6-nitroaniline

• ChemBase ID: 289201
• Molecular Formular: C6H4BrIN2O2
• Molecular Mass: 342.91663
• Monoisotopic Mass: 341.85008738
• SMILES: Nc1c([N+](=O)[O-])cc(Br)cc1I
• Canonical SMILES: Brc1cc(I)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H4BrIN2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
• InChIKey: CUVSESOKQSEEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180624-08-2
• MDL Number: MFCD11110560
• PubChem SID: 180674732
• PubChem CID: 10688709

CALCULATED PROPERTIES

• Log P: 3.432001
• Molar Refractivity: 58.0642 cm^3
• Polarizability: 21.931583 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.913739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.432001
• LogD (pH = 7.4): 3.432001

PROPERTIES

Product Information

• Purity: 95+%