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

• ChemBase ID: 290095
• Molecular Formular: C6H6BrN3O2
• Molecular Mass: 232.03474
• Monoisotopic Mass: 230.96433845
• SMILES: Nc1c(N)c(cc(Br)c1)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(N)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H6BrN3O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,8-9H2
• InChIKey: FBPCXPVYWUQREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 5-bromo-3-nitrobenzene-1,2-diamine
• Synonyms: 5-Bromo-3-nitrobenzene-1,2-diamine

Database IDs

• CAS Number: 84752-20-5
• MDL Number: MFCD09817647
• PubChem SID: 180675626
• PubChem CID: 45789403

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.6741124
• LogD (pH = 7.4): 1.6741304
• Log P: 1.6741307
• Molar Refractivity: 49.4021 cm^3
• Polarizability: 17.551943 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.564919
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 95+%