4-bromo-2-methyl-5-nitroaniline

• ChemBase ID: 797012
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: Nc1c(cc(c(c1)[N+](=O)[O-])Br)C
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1Br)C
• InChI: InChI=1S/C7H7BrN2O2/c1-4-2-5(8)7(10(11)12)3-6(4)9/h2-3H,9H2,1H3
• InChIKey: VNSOWZDCHBKTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71785-48-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3664534
• LogD (pH = 7.4): 2.3664777
• Log P: 2.366478
• Molar Refractivity: 49.7429 cm^3
• Polarizability: 18.098516 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%