1-bromo-2,5-dimethyl-4-nitrobenzene

• ChemBase ID: 797961
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(cc(c(c1)C)[N+](=O)[O-])C)Br
• Canonical SMILES: Cc1cc([N+](=O)[O-])c(cc1Br)C
• InChI: InChI=1S/C8H8BrNO2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,1-2H3
• InChIKey: LGWQRRHGAQXGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,5-dimethyl-4-nitrobenzene
• IUPAC Traditional name: 1-bromo-2,5-dimethyl-4-nitrobenzene
• Synonyms: 1-Bromo-2,5-dimethyl-4-nitro-benzene

Database IDs

• CAS Number: 15540-81-5

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: 18.645077 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%