5-bromo-2-nitroaniline

• ChemBase ID: 90714
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: Nc1c(ccc(c1)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BrN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
• InChIKey: RMIFLIVHJLREFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-nitroaniline
• IUPAC Traditional name: 5-bromo-2-nitroaniline
• Synonyms: 2-Amino-4-bromonitrobenzene; 5-Bromo-2-nitroaniline

Database IDs

• CAS Number: 5228-61-5
• MDL Number: MFCD09056836
• PubChem SID: 162077457
• PubChem CID: 5314766

CALCULATED PROPERTIES

• Acid pKa: 14.555189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5030568
• LogD (pH = 7.4): 2.5030568
• Log P: 2.5030568
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.371246 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C; 151-153°C
• Hydrophobicity(logP): 2.759

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%; 95+%