2-bromo-4-nitroaniline

• ChemBase ID: 21570
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: [N+](=O)(c1cc(c(cc1)N)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)Br)N
• InChI: InChI=1S/C6H5BrN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
• InChIKey: CGPPWNTVTNCHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitroaniline
• IUPAC Traditional name: benzenamine, 2-bromo-4-nitro-
• Synonyms: 4-Amino-3-bromonitrobenzene; 2-Bromo-4-nitroaniline; 2-bromo-4-nitrophenylamine

Database IDs

• CAS Number: 13296-94-1
• MDL Number: MFCD00025152
• PubChem SID: 160984877
• PubChem CID: 25840

CALCULATED PROPERTIES

• Acid pKa: 17.632742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8530533
• LogD (pH = 7.4): 1.8530567
• Log P: 1.8530567
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.373241 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C; 99 - 101°C
• Hydrophobicity(logP): 2.269

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%