2-bromo-4-methyl-6-nitroaniline

• ChemBase ID: 42292
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1(cc(c(c(c1)Br)N)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(Br)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H7BrN2O2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,9H2,1H3
• InChIKey: VFPKZASVVCBVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-6-nitroaniline
• IUPAC Traditional name: 2-bromo-4-methyl-6-nitroaniline
• Synonyms: 2-Bromo-4-methyl-6-nitroaniline; 4-Amino-3-bromo-5-nitrotoluene; 2-Bromo-6-nitro-p-toluidine

Database IDs

• CAS Number: 827-24-7
• MDL Number: MFCD00209452
• PubChem SID: 162047055
• PubChem CID: 2775306

CALCULATED PROPERTIES

• Acid pKa: 13.90557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.016478
• LogD (pH = 7.4): 3.016478
• Log P: 3.016478
• Molar Refractivity: 49.7429 cm^3
• Polarizability: 18.097769 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65 °C; 63-65°C; 64-66°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%