2,3,4-trifluorophenol

• ChemBase ID: 8288
• Molecular Formular: C6H3F3O
• Molecular Mass: 148.0826296
• Monoisotopic Mass: 148.01359938
• SMILES: c1c(c(c(c(c1)O)F)F)F
• Canonical SMILES: Oc1ccc(c(c1F)F)F
• InChI: InChI=1S/C6H3F3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H
• InChIKey: IJGSULQFKYOYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluorophenol
• IUPAC Traditional name: 2,3,4-trifluorophenol
• Synonyms: 2,3,4-Trifluorophenol; 2,3,4-Trifluorophenol 98%; 2,3,4-Trifluorophenol; 2,3,4-Trifluoro-phenol; 2,3,4-三氟苯酚

Database IDs

• CAS Number: 2822-41-5
• MDL Number: MFCD00042426
• Beilstein Number: 3245610
• PubChem SID: 160971595; 24860469
• PubChem CID: 123174

CALCULATED PROPERTIES

• Acid pKa: 7.4121695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0925448
• LogD (pH = 7.4): 1.8061601
• Log P: 2.0977862
• Molar Refractivity: 28.6881 cm^3
• Polarizability: 10.352525 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.); 30-34°C; 30-34°C
• Boiling Point: 68-70°C/43mm; 69 °C/43 mmHg(lit.); 69°C/43mm
• Flash Point: 138.2 °F; 58°C; 58°C(136°F); 59 °C
• Density: 1.46; 1.46 g/mL at 25 °C(lit.); 1.460
• Refractive Index: 1.465; 1.4650; n20/D 1.465(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C); Flammable (F); X; Harmful (Xn)
• UN Number: 1325; UN2921
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; II
• Risk Statements: 11-21/22-34; 20/21/22-36/37/38
• 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-H228
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P210-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: 97%; 98%
• Linear Formula: F3C6H2OH

DETAILS

Sigma Aldrich - 337285

Packaging
1 g in glass bottle