2,4,6-trifluorophenol

• ChemBase ID: 8265
• Molecular Formular: C6H3F3O
• Molecular Mass: 148.0826296
• Monoisotopic Mass: 148.01359938
• SMILES: c1c(cc(c(c1F)O)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: QQFWMPUXPLBWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluorophenol
• IUPAC Traditional name: 2,4,6-trifluorophenol
• Synonyms: 2,4,6-Trifluorophenol; 2,4,6-Trifluorophenol 99%; 2,4,6-Trifluorophenol; 2,4,6-三氟苯酚

Database IDs

• CAS Number: 2268-17-9
• MDL Number: MFCD00061216
• Beilstein Number: 2089551
• PubChem SID: 24861350; 160971572
• PubChem CID: 519974

CALCULATED PROPERTIES

• Acid pKa: 7.3008823
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0910344
• LogD (pH = 7.4): 1.7493972
• Log P: 2.0977862
• Molar Refractivity: 28.6881 cm^3
• Polarizability: 10.35641 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52°C; 49-51 °C(lit.); 49-51°C

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38; 21/22-34
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H314-H318; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: F3C6H2OH

DETAILS

Sigma Aldrich - 345806

Packaging
5 g in glass bottle