2-bromo-1-methyl-3-nitro-5-(trifluoromethoxy)benzene

• ChemBase ID: 93886
• Molecular Formular: C8H5BrF3NO3
• Molecular Mass: 300.0294096
• Monoisotopic Mass: 298.94048969
• SMILES: Brc1c(cc(cc1[N+](=O)[O-])OC(F)(F)F)C
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Br)C)OC(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO3/c1-4-2-5(16-8(10,11)12)3-6(7(4)9)13(14)15/h2-3H,1H3
• InChIKey: OTKNDFZLZOVYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-3-nitro-5-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-1-methyl-3-nitro-5-(trifluoromethoxy)benzene
• Synonyms: 2-bromo-3-nitro-5-(trifluoromethoxy)toluene

Database IDs

• MDL Number: MFCD07368731
• PubChem SID: 162080541
• PubChem CID: 2783318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6265154
• LogD (pH = 7.4): 4.6265154
• Log P: 4.6265154
• Molar Refractivity: 49.117 cm^3
• Polarizability: 19.369568 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant