4-bromo-5-methyl-2-nitroaniline

• ChemBase ID: 65808
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(c(cc(c(c1)N)[N+](=O)[O-])Br)C
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1N)C
• InChI: InChI=1S/C7H7BrN2O2/c1-4-2-6(9)7(10(11)12)3-5(4)8/h2-3H,9H2,1H3
• InChIKey: POWJQZRBSYOVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-2-nitroaniline
• IUPAC Traditional name: 4-bromo-5-methyl-2-nitroaniline
• Synonyms: 4-Bromo-5-methyl-2-nitroaniline

Database IDs

• CAS Number: 827-32-7
• MDL Number: MFCD16619131
• PubChem SID: 162031547
• PubChem CID: 22478005

CALCULATED PROPERTIES

• Acid pKa: 15.679686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0164776
• LogD (pH = 7.4): 3.016478
• Log P: 3.016478
• Molar Refractivity: 50.7471 cm^3
• Polarizability: 18.095081 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 335°C
• Density: 1.689

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%