2-(pentafluorophenyl)ethan-1-ol

• ChemBase ID: 8620
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: Fc1c(F)c(F)c(c(c1F)F)CCO
• Canonical SMILES: OCCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H5F5O/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h14H,1-2H2
• InChIKey: UBDFNSASHPESJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(pentafluorophenyl)ethanol
• Synonyms: 2-(Pentafluorophenyl)ethanol

Database IDs

• CAS Number: 653-31-6
• MDL Number: MFCD00042331
• PubChem SID: 160971927
• PubChem CID: 69555

CALCULATED PROPERTIES

• Acid pKa: 15.552866
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.208067
• LogD (pH = 7.4): 2.208067
• Log P: 2.208067
• Molar Refractivity: 38.7109 cm^3
• Polarizability: 13.736384 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%