5-bromo-2-methyl-3-nitroaniline

• ChemBase ID: 78174
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: [N+](=O)(c1cc(cc(c1C)N)Br)[O-]
• Canonical SMILES: Brc1cc(N)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H7BrN2O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,9H2,1H3
• InChIKey: OOKFCQHMHNKVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 864550-40-3
• MDL Number: MFCD07781362
• PubChem SID: 162104448
• PubChem CID: 18789595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.366457
• LogD (pH = 7.4): 2.3664777
• Log P: 2.366478
• Molar Refractivity: 49.7429 cm^3
• Polarizability: 18.093925 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%; 97%