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

• ChemBase ID: 69252
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(c(cc(c1)Br)[N+](=O)[O-])C)C
• Canonical SMILES: Brc1cc(C)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-7(9)4-8(6(5)2)10(11)12/h3-4H,1-2H3
• InChIKey: HPXSPJGSFHLODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dimethyl-3-nitrobenzene
• IUPAC Traditional name: 5-bromo-1,2-dimethyl-3-nitrobenzene
• Synonyms: 5-Bromo-1,2-dimethyl-3-nitrobenzene

Database IDs

• CAS Number: 18873-95-5
• MDL Number: MFCD08690122
• PubChem SID: 162034979
• PubChem CID: 12381865

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: 18.644304 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%