2-bromo-3-nitroaniline

• ChemBase ID: 294644
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: Nc1c(Br)c(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Br)N
• InChI: InChI=1S/C6H5BrN2O2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H,8H2
• InChIKey: GDKBUWQOCGJBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-nitroaniline
• IUPAC Traditional name: 2-bromo-3-nitroaniline
• Synonyms: 2-Bromo-3-nitroaniline

Database IDs

• CAS Number: 35757-20-1
• MDL Number: MFCD12923157
• PubChem SID: 180680175
• PubChem CID: 14577494

CALCULATED PROPERTIES

• Acid pKa: 18.642656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.85305
• LogD (pH = 7.4): 1.8530566
• Log P: 1.8530567
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.380363 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%