1,2-dibromo-3-methyl-5-(trifluoromethoxy)benzene

• ChemBase ID: 93884
• Molecular Formular: C8H5Br2F3O
• Molecular Mass: 333.9279096
• Monoisotopic Mass: 331.86592344
• SMILES: Brc1cc(cc(c1Br)C)OC(F)(F)F
• Canonical SMILES: Cc1cc(cc(c1Br)Br)OC(F)(F)F
• InChI: InChI=1S/C8H5Br2F3O/c1-4-2-5(14-8(11,12)13)3-6(9)7(4)10/h2-3H,1H3
• InChIKey: OVUHFUCXDZQRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3-methyl-5-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1,2-dibromo-3-methyl-5-(trifluoromethoxy)benzene
• Synonyms: 2,3-Dibromo-5-(trifluoromethoxy)toluene

Database IDs

• MDL Number: MFCD07368729
• PubChem SID: 162080539
• PubChem CID: 26967954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.455284
• LogD (pH = 7.4): 5.455284
• Log P: 5.455284
• Molar Refractivity: 49.4151 cm^3
• Polarizability: 20.400232 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant