2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenol - ≥97% , CAS No.2787-79-3

CAS: 2787-79-3 Cat. No.: T162427 Molecular Weight: 234.07 EC Number: 623-632-4 PubChem CID: 2776810

GRADE & PURITY ≥97%

Synonyms

4-trifluoromethyltetrafluoro-phenol | Tetrafluoro-4-(trifluoromethyl)phenol | C7HF7O | T1983 | 2,3,5,6-Tetrafluoro-4-hydroxybenzotrifluoride | AKOS015853310 | AS-66604 | 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenol | HZQGKHUTYHEFBT-UHFFFAOYSA-N | 2,3,5,6

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenol (Perfluoro-p-cresol), an organofluorine compound, is an aryl fluorinated building block. It is a colorless liquid having hygroscopic properties and a faintly phenolic odor. It has been prepared by using octafluorotoluene as starting reagent.Various physical properties (density, refractive index, freezing point and boiling point) of 2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenol have been reported.

Specifications

Synonyms

4-trifluoromethyltetrafluoro-phenol | Tetrafluoro-4-(trifluoromethyl)phenol | C7HF7O | T1983 | 2, 3, 5, 6-Tetrafluoro-4-hydroxybenzotrifluoride | AKOS015853310 | AS-66604 | 2, 3, 5, 6-Tetrafluoro-4-(trifluoromethyl)phenol | HZQGKHUTYHEFBT-UHFFFAOYSA-N | 2, 3, 5, 6

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193708
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193708
• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)O)F)F)C(F)(F)F
• IUPAC Name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenol
• InChIKey: HZQGKHUTYHEFBT-UHFFFAOYSA-N
• INCHI: 1S/C7HF7O/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)O)F)F)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 2776810
• Molecular Weight: 234.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: O-fluorophenols M-fluorophenols Fluorobenzenes Aryl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 3-halophenol - 2-halophenol - 3-fluorophenol - 2-fluorophenol - Fluorobenzene - Halobenzene - Phenol - Aryl fluoride - Aryl halide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: n20/D 1.414 (lit.)
• Flash Point(°F): 179.6 °F
• Flash Point(°C): 82 °C
• Boil Point(°C): 163-164 °C (lit.)
• Melt Point(°C): 27 °C
• Molecular Weight: 234.070 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 233.992 Da
• Monoisotopic Mass: 233.992 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 214.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1