2,4,5-trifluorophenol

• ChemBase ID: 144872
• Molecular Formular: C6H3F3O
• Molecular Mass: 148.0826296
• Monoisotopic Mass: 148.01359938
• SMILES: c1c(c(cc(c1F)F)F)O
• Canonical SMILES: Fc1cc(F)c(cc1O)F
• InChI: InChI=1S/C6H3F3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
• InChIKey: ODGMYCITQAIRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluorophenol
• IUPAC Traditional name: 2,4,5-trifluorophenol
• Synonyms: 2,4,5-Trifluorophenol; 2,4,5-trifluorophenol; 2,4,5-三氟苯酚

Database IDs

• CAS Number: 2268-16-8
• MDL Number: MFCD00061215
• PubChem SID: 162239084
• PubChem CID: 123153

CALCULATED PROPERTIES

• Acid pKa: 7.2736025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0905926
• LogD (pH = 7.4): 1.7336975
• Log P: 2.0977862
• Molar Refractivity: 28.6881 cm^3
• Polarizability: 10.354709 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C
• Flash Point: 55°C(131°F)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: UN2921
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 11-21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Hazard statements: H301-H311-H314-H318-H228
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 94%; 98%
• Empirical Formula (Hill Notation): C6H3F3O