3-bromo-4-nitroaniline

• ChemBase ID: 68773
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: Nc1cc(c(cc1)[N+](=O)[O-])Br
• Canonical SMILES: Nc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H5BrN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
• InChIKey: RLAIFIDRVAAEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitroaniline
• IUPAC Traditional name: 3-bromo-4-nitroaniline
• Synonyms: 3-Bromo-4-nitroaniline; 4-Amino-2-bromonitrobenzene; 3-Bromo-4-nitroaniline 99%

Database IDs

• CAS Number: 40787-96-0
• MDL Number: MFCD07783047
• PubChem SID: 162034503
• PubChem CID: 11834877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8530481
• LogD (pH = 7.4): 1.8530566
• Log P: 1.8530567
• Molar Refractivity: 44.7017 cm^3
• Polarizability: 16.3752 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.530922

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 174-177°C
• Hydrophobicity(logP): 2.019

Safety Information

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

Product Information

• Purity: 95%; 95+%