2-bromo-1,3-dimethyl-4-nitrobenzene

• ChemBase ID: 294712
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: Cc1c(Br)c(C)c(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C)Br)C
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-4-7(10(11)12)6(2)8(5)9/h3-4H,1-2H3
• InChIKey: KHZIUZUDLBDCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-dimethyl-4-nitrobenzene
• IUPAC Traditional name: 2-bromo-1,3-dimethyl-4-nitrobenzene
• Synonyms: 2-Bromo-1,3-dimethyl-4-nitrobenzene

Database IDs

• CAS Number: 60956-25-4
• MDL Number: MFCD11878621
• PubChem SID: 180680243
• PubChem CID: 12395905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7088253
• LogD (pH = 7.4): 3.7088253
• Log P: 3.7088253
• Molar Refractivity: 50.0837 cm^3
• Polarizability: 18.646797 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%