3-bromo-2-nitroaniline

• ChemBase ID: 61627
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: Nc1c(c(ccc1)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)cccc1Br
• InChI: InChI=1S/C6H5BrN2O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,8H2
• InChIKey: GLKHLBAXHLAQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7138-15-0
• MDL Number: MFCD08063248
• PubChem SID: 162027368
• PubChem CID: 21852072

CALCULATED PROPERTIES

• Acid pKa: 14.662979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.503056
• LogD (pH = 7.4): 2.5030568
• Log P: 2.5030568
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.37774 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%