4-bromo-N-methyl-2-nitroaniline

• ChemBase ID: 270533
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: [N+](=O)(c1cc(ccc1NC)Br)[O-]
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C7H7BrN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3
• InChIKey: IFTUKVAJYOQKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00624242
• PubChem SID: 164326443
• PubChem CID: 258042

CALCULATED PROPERTIES

• Acid pKa: 14.600388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8047607
• LogD (pH = 7.4): 2.8047607
• Log P: 2.8047607
• Molar Refractivity: 51.1993 cm^3
• Polarizability: 18.160826 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%