4-bromo-3-nitrobenzene-1,2-diamine

• ChemBase ID: 67150
• Molecular Formular: C6H6BrN3O2
• Molecular Mass: 232.03474
• Monoisotopic Mass: 230.96433845
• SMILES: c1(c(c(c(cc1)Br)[N+](=O)[O-])N)N
• Canonical SMILES: [O-][N+](=O)c1c(Br)ccc(c1N)N
• InChI: InChI=1S/C6H6BrN3O2/c7-3-1-2-4(8)5(9)6(3)10(11)12/h1-2H,8-9H2
• InChIKey: UJXICRJJECIZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-3-nitrobenzene-1,2-diamine
• Synonyms: 4-Bromo-3-nitrobenzene-1,2-diamine

Database IDs

• CAS Number: 147021-89-4
• MDL Number: MFCD11040197
• PubChem SID: 162032886
• PubChem CID: 15040736

CALCULATED PROPERTIES

• Acid pKa: 14.172001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6740984
• LogD (pH = 7.4): 1.6741303
• Log P: 1.6741307
• Molar Refractivity: 49.4021 cm^3
• Polarizability: 17.5581 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%