2,3,6-trifluorophenol

• ChemBase ID: 8264
• Molecular Formular: C6H3F3O
• Molecular Mass: 148.0826296
• Monoisotopic Mass: 148.01359938
• SMILES: c1cc(c(c(c1F)O)F)F
• Canonical SMILES: Fc1ccc(c(c1F)O)F
• InChI: InChI=1S/C6H3F3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
• InChIKey: QSFGUSFDWCVXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluorophenol
• IUPAC Traditional name: 2,3,6-trifluorophenol
• Synonyms: 2,3,6-Trifluorophenol 98%; 2,3,6-Trifluorophenol; 2,3,6-Trifluorophenol; 2,3,6-三氟苯酚

Database IDs

• CAS Number: 113798-74-6
• MDL Number: MFCD00061214
• Beilstein Number: 4976927
• PubChem SID: 24861345; 160971571
• PubChem CID: 517988

CALCULATED PROPERTIES

• Acid pKa: 6.6970086
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0713172
• LogD (pH = 7.4): 1.3380842
• Log P: 2.0977862
• Molar Refractivity: 28.6881 cm^3
• Polarizability: 10.355137 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-36°C; 33-37 °C(lit.); 33-37°C
• Flash Point: 147.2 °F; 63°C; 63°C(145°F); 64 °C

Safety Information

• Storage Warning: Flammable/Harfmul; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1325; UN3261
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; 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: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335; H301-H311-H314-H318
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: F3C6H2OH

DETAILS

Sigma Aldrich - 345725

Packaging
1, 5 g in glass bottle