2,3,5,6-tetrafluorophenol

• ChemBase ID: 8063
• Molecular Formular: C6H2F4O
• Molecular Mass: 166.0730928
• Monoisotopic Mass: 166.00417756
• SMILES: c1(cc(c(c(c1F)O)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1F)O)F
• InChI: InChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
• InChIKey: PBYIIRLNRCVTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluorophenol
• IUPAC Traditional name: 2,3,5,6-tetrafluor-phenol
• Synonyms: 2,3,5,6-Tetrafluorophenol; 2,3,5,6-TETRAFLUORO PHENOL; 2,3,5,6-Tetrafluorophenol; 2,3,5,6-Tetrafluorophenol; 4H-Tetrafluorophenol 98%; 2,3,5,6-Tetrafluorophenol, tech.; 2,3,5,6-四氟苯酚

Database IDs

• CAS Number: 769-39-1
• EC Number: 212-209-6
• MDL Number: MFCD00002157
• Beilstein Number: 1911548
• PubChem SID: 24851794; 160971370
• PubChem CID: 69858

CALCULATED PROPERTIES

• Acid pKa: 5.8453636
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0808587
• LogD (pH = 7.4): 0.81999975
• Log P: 2.2404883
• Molar Refractivity: 28.9045 cm^3
• Polarizability: 10.335074 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C; 33-39°C; 37-39 °C(lit.); 37-39°C
• Boiling Point: 140 °C(lit.); 140°C; 140-143°C; 141-143°C
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Harmful/Store under Argon
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 21/22-34; 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HC6F4OH

DETAILS

MP Biomedicals - 05221496

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196789

Packaging
5, 25 g in glass bottle