1,2-dibromo-4-methyl-5-nitrobenzene

• ChemBase ID: 292682
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: Cc1cc(Br)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1C)Br
• InChI: InChI=1S/C7H5Br2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: OJFOMLFOBYEZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4-methyl-5-nitrobenzene
• IUPAC Traditional name: 1,2-dibromo-4-methyl-5-nitrobenzene
• Synonyms: 1,2-Dibromo-4-methyl-5-nitrobenzene

Database IDs

• CAS Number: 101580-70-5
• PubChem SID: 180678213
• PubChem CID: 57418758

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: 20.0551 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%