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

• ChemBase ID: 100935
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: Brc1cc(cc(c1)OC(F)(F)F)C
• Canonical SMILES: Cc1cc(cc(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-5-2-6(9)4-7(3-5)13-8(10,11)12/h2-4H,1H3
• InChIKey: GXQMGWZTALZAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methyl-5-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-3-methyl-5-(trifluoromethoxy)benzene
• Synonyms: 1-Bromo-3-methyl-5-(trifluoromethoxy)benzene; 3-Bromo-5-methylphenyl trifluoromethyl ether; 3-Bromo-5-methyl-alpha,alpha,alpha-trifluoroanisole; 3-Bromo-5-(trifluoromethoxy)toluene 99%

Database IDs

• CAS Number: 887266-91-3
• MDL Number: MFCD07368791
• PubChem SID: 162088846
• PubChem CID: 2783354

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: 17.159296 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant