1,3-dibromo-2-methyl-4-nitrobenzene

• ChemBase ID: 293815
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: Cc1c(Br)ccc(c1Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Br)C)Br
• InChI: InChI=1S/C7H5Br2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
• InChIKey: NDDMWBCHQSMIFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1,3-dibromo-2-methyl-4-nitrobenzene
• Synonyms: 1,3-Dibromo-2-methyl-4-nitrobenzene

Database IDs

• CAS Number: 110127-07-6
• MDL Number: MFCD00151807
• PubChem SID: 180679346
• PubChem CID: 13885401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9641566
• LogD (pH = 7.4): 3.9641566
• Log P: 3.9641566
• Molar Refractivity: 52.6653 cm^3
• Polarizability: 20.057018 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%