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

• ChemBase ID: 100035
• Molecular Formular: C8H6BrF3OS
• Molecular Mass: 287.0968496
• Monoisotopic Mass: 285.92748247
• SMILES: Brc1c(ccc(c1)OC(F)(F)F)SC
• Canonical SMILES: CSc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3OS/c1-14-7-3-2-5(4-6(7)9)13-8(10,11)12/h2-4H,1H3
• InChIKey: QCIMZFYEUFLMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(methylsulfanyl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-1-(methylsulfanyl)-4-(trifluoromethoxy)benzene
• Synonyms: [2-Bromo-4-(trifluoromethoxy)phenyl](methyl)sulphane; 2-Bromo-4-(trifluoromethoxy)thioanisole

Database IDs

• MDL Number: MFCD09801038
• PubChem SID: 162086448
• PubChem CID: 26986226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.801327
• LogD (pH = 7.4): 4.801327
• Log P: 4.801327
• Molar Refractivity: 49.51 cm^3
• Polarizability: 20.216879 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant