1-(pentafluorophenyl)ethan-1-ol

• ChemBase ID: 8621
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: C(C)(O)c1c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: Fc1c(F)c(C(O)C)c(c(c1F)F)F
• InChI: InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3
• InChIKey: WYUNHWKTLDBPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentafluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(pentafluorophenyl)ethanol
• Synonyms: 1-(Pentafluorophenyl)ethanol 97%; (±)-1-(Pentafluorophenyl)ethanol; (±)-α-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol; 1-(Pentafluorophenyl)ethanol; alpha-Methyl-2,3,4,5,6-pentafluorobenzyl alcohol; Methyl pentafluorophenyl carbinol; 1-(Pentafluorophenyl)ethanol; 2,3,4,5,6-Pentafluoro-alpha-methylbenzyl alcohol; (±)-1-(五氟苯基)乙醇; 1-(五氟苯基)乙醇

Database IDs

• CAS Number: 830-50-2; 75853-08-6
• EC Number: 212-597-7
• MDL Number: MFCD00004510
• Beilstein Number: 5268491; 2214979
• PubChem SID: 24853940; 160971928
• PubChem CID: 98288

CALCULATED PROPERTIES

• Acid pKa: 13.725352
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3359807
• LogD (pH = 7.4): 2.3359807
• Log P: 2.3359807
• Molar Refractivity: 38.3747 cm^3
• Polarizability: 13.790601 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34 °C(lit.); 32-34°C; 34-37°C
• Boiling Point: 102-103°C/30mm; 68-70°C/30mm; 80-82 °C/37 mmHg(lit.)
• Flash Point: 189 °F; 87 °C; 87°C; 87°C(188°F)
• Refractive Index: 1.44; 1.4400

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: CH3CH(C6F5)OH