1-(2-bromophenyl)-2-(trifluoromethoxy)ethan-1-ol

• ChemBase ID: 277217
• Molecular Formular: C9H8BrF3O2
• Molecular Mass: 285.0578296
• Monoisotopic Mass: 283.96597616
• SMILES: C(OCC(c1c(Br)cccc1)O)(F)(F)F
• Canonical SMILES: OC(c1ccccc1Br)COC(F)(F)F
• InChI: InChI=1S/C9H8BrF3O2/c10-7-4-2-1-3-6(7)8(14)5-15-9(11,12)13/h1-4,8,14H,5H2
• InChIKey: WNXADIFIMGUMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-2-(trifluoromethoxy)ethan-1-ol
• IUPAC Traditional name: 1-(2-bromophenyl)-2-(trifluoromethoxy)ethanol
• Synonyms: 1-(2-bromophenyl)-2-(trifluoromethoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD19686367
• PubChem SID: 164333127
• PubChem CID: 54594556

CALCULATED PROPERTIES

• Acid pKa: 13.511567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5762231
• LogD (pH = 7.4): 3.5762227
• Log P: 3.5762231
• Molar Refractivity: 47.8175 cm^3
• Polarizability: 19.742357 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.796

Product Information

• Purity: 95%