2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenol

• ChemBase ID: 8081
• Molecular Formular: C7HF7O
• Molecular Mass: 234.0710624
• Monoisotopic Mass: 233.99156219
• SMILES: c1(c(c(c(c(c1F)F)C(F)(F)F)F)F)O
• Canonical SMILES: Fc1c(O)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7HF7O/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
• InChIKey: HZQGKHUTYHEFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenol
• Synonyms: 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenol; 4-Hydroxy-2,3,5,6-tetrafluorobenzotrifluoride; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenol; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenol; 2,3,5,6-四氟-4-三氟甲基苯酚

Database IDs

• CAS Number: 2787-79-3
• MDL Number: MFCD00155984
• PubChem SID: 160971388; 24863646
• PubChem CID: 2776810

CALCULATED PROPERTIES

• Acid pKa: 5.6988025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9085562
• LogD (pH = 7.4): 1.6055303
• Log P: 3.1183367
• Molar Refractivity: 34.8782 cm^3
• Polarizability: 12.239396 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25°C
• Boiling Point: 163-164 °C(lit.); 91°C/70mm
• Flash Point: 179.6 °F; 82 °C
• Density: 1.713 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• 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: 95%; 97%
• Linear Formula: CF3C6F4OH

DETAILS

Sigma Aldrich - 384070

Packaging
1 g in glass bottle