2-pentafluorophenoxyethan-1-ol

• ChemBase ID: 59380
• Molecular Formular: C8H5F5O2
• Molecular Mass: 228.116116
• Monoisotopic Mass: 228.0209705
• SMILES: c1(c(c(c(c(c1F)OCCO)F)F)F)F
• Canonical SMILES: OCCOc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H5F5O2/c9-3-4(10)6(12)8(15-2-1-14)7(13)5(3)11/h14H,1-2H2
• InChIKey: NPVVUYMVRISVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentafluorophenoxyethan-1-ol
• IUPAC Traditional name: 2-pentafluorophenoxyethanol
• Synonyms: 2-(Pentafluorophenoxy)ethanol; 2-(Pentafluorophenoxy)ethanol 97%; 2-(Pentafluorophenoxy)ethanol; 2-(五氟苯氧基)乙醇

Database IDs

• CAS Number: 2192-55-4
• MDL Number: MFCD00191478
• PubChem SID: 24869430; 162064143
• PubChem CID: 603435

CALCULATED PROPERTIES

• Acid pKa: 15.101779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8389822
• LogD (pH = 7.4): 1.8389822
• Log P: 1.8389822
• Molar Refractivity: 39.8955 cm^3
• Polarizability: 14.605183 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185 °C(lit.); 78-80°C/4mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.549 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: C6F5OCH2CH2OH

DETAILS

Sigma Aldrich - 458112

Packaging
5 g in glass bottle
Application
A novel intermediate used in the synthesis of a range of polyfluoroaryl polyethylene glycols.1