1-(2,4,6-trifluorophenyl)ethan-1-ol

• ChemBase ID: 241472
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1(c(cc(cc1F)F)F)C(O)C
• Canonical SMILES: CC(c1c(F)cc(cc1F)F)O
• InChI: InChI=1S/C8H7F3O/c1-4(12)8-6(10)2-5(9)3-7(8)11/h2-4,12H,1H3
• InChIKey: DMGIAUMXLVQIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trifluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2,4,6-trifluorophenyl)ethanol
• Synonyms: 1-(2,4,6-trifluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD12787167
• PubChem SID: 164297382
• PubChem CID: 61088804

CALCULATED PROPERTIES

• Acid pKa: 13.965737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.050577
• LogD (pH = 7.4): 2.0505767
• Log P: 2.050577
• Molar Refractivity: 37.9419 cm^3
• Polarizability: 13.908172 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%