2-bromo-4-methyl-1-(trifluoromethoxy)benzene

• ChemBase ID: 94843
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: Brc1c(ccc(c1)C)OC(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-5-2-3-7(6(9)4-5)13-8(10,11)12/h2-4H,1H3
• InChIKey: ZDOAHMKYIMHORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-4-methyl-1-(trifluoromethoxy)benzene
• Synonyms: 2-Bromo-4-methyl-1-(trifluoromethoxy)benzene; 5-Methyl-2-(trifluoromethoxy)bromobenzene 98%

Database IDs

• MDL Number: MFCD04972699
• PubChem SID: 162081497
• PubChem CID: 40427091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6865315
• LogD (pH = 7.4): 4.6865315
• Log P: 4.6865315
• Molar Refractivity: 41.7923 cm^3
• Polarizability: 17.164997 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant