4-bromo-3-methyl-2-nitroaniline

• ChemBase ID: 292591
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: Nc1ccc(Br)c(C)c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N)ccc(c1C)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-4-5(8)2-3-6(9)7(4)10(11)12/h2-3H,9H2,1H3
• InChIKey: BFFARMFHNYJRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-2-nitroaniline
• IUPAC Traditional name: 4-bromo-3-methyl-2-nitroaniline
• Synonyms: 4-Bromo-3-methyl-2-nitroaniline

Database IDs

• CAS Number: 854624-54-7
• MDL Number: MFCD18642364
• PubChem SID: 180678122
• PubChem CID: 23515038

CALCULATED PROPERTIES

• Acid pKa: 15.217434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.016476
• LogD (pH = 7.4): 3.016478
• Log P: 3.016478
• Molar Refractivity: 49.7429 cm^3
• Polarizability: 18.096724 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%