(4-bromo-2-nitrophenyl)hydrazine

• ChemBase ID: 89994
• Molecular Formular: C6H6BrN3O2
• Molecular Mass: 232.03474
• Monoisotopic Mass: 230.96433845
• SMILES: Brc1ccc(c(c1)[N+](=O)[O-])NN
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C6H6BrN3O2/c7-4-1-2-5(9-8)6(3-4)10(11)12/h1-3,9H,8H2
• InChIKey: RMMLHCYLAJHQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-nitrophenyl)hydrazine
• IUPAC Traditional name: (4-bromo-2-nitrophenyl)hydrazine
• Synonyms: 4-Bromo-2-nitrophenylhydrazine

Database IDs

• CAS Number: 59488-34-5
• MDL Number: MFCD03788274
• PubChem SID: 162076849
• PubChem CID: 5702889

CALCULATED PROPERTIES

• Acid pKa: 14.131728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6566582
• LogD (pH = 7.4): 2.7211528
• Log P: 2.7236252
• Molar Refractivity: 50.7122 cm^3
• Polarizability: 17.795403 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant