2-bromo-6-nitroaniline

• ChemBase ID: 70916
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: Nc1c(cccc1[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cccc(c1N)Br
• InChI: InChI=1S/C6H5BrN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2
• InChIKey: KKMOSYLWYLMHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitroaniline
• IUPAC Traditional name: 2-bromo-6-nitroaniline
• Synonyms: 2-Bromo-6-nitroaniline; 2-Amino-3-bromonitrobenzene; 2-Bromo-6-nitroaniline 99%

Database IDs

• CAS Number: 59255-95-7
• MDL Number: MFCD09263476
• PubChem SID: 162036624
• PubChem CID: 11469989

CALCULATED PROPERTIES

• Acid pKa: 14.014708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5030568
• LogD (pH = 7.4): 2.5030565
• Log P: 2.5030568
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.375788 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%