2-[2-(trifluoromethyl)phenoxy]ethan-1-ol

• ChemBase ID: 285032
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: C(c1c(OCCO)cccc1)(F)(F)F
• Canonical SMILES: OCCOc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c10-9(11,12)7-3-1-2-4-8(7)14-6-5-13/h1-4,13H,5-6H2
• InChIKey: IDDALPBLIMDOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenoxy]ethanol
• Synonyms: 2-[2-(trifluoromethyl)phenoxy]ethan-1-ol

Database IDs

• MDL Number: MFCD12180315
• PubChem SID: 180670563
• PubChem CID: 22036399

CALCULATED PROPERTIES

• Acid pKa: 15.102145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.003321
• LogD (pH = 7.4): 2.003321
• Log P: 2.003321
• Molar Refractivity: 44.7872 cm^3
• Polarizability: 16.560163 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%