Description

(2-Chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene (CAS No. 16878-50-5) is a fluorinated organic compound with the molecular formula C₉H₅ClF₆. This high-purity specialty chemical features a benzene ring substituted with a hexafluoropropane group, further modified by a chloro substituent at the central carbon. The compound’s unique structure, combining aromatic and highly fluorinated aliphatic moieties, makes it valuable for advanced synthetic applications. It is supplied as a clear, colorless to pale yellow liquid with excellent stability under standard conditions. Suitable for research and industrial use, this chemical is rigorously tested for quality, with purity typically exceeding 97% by GC analysis. Proper handling requires PPE due to potential irritant properties.

Properties

• CAS Number: 16878-50-5
• Complexity: 223
• IUPAC Name: [1-chloro-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]benzene
• InChI: InChI=1S/C9H5ClF6/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H
• InChI Key: DGTQQDMGYPZUIN-UHFFFAOYSA-N
• Exact Mass: 261.9983968
• Molecular Formula: C9H5ClF6
• Molecular Weight: 262.58
• SMILES: C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)Cl
• Monoisotopic Mass: 261.9983968
• Synonyms: 16878-50-5, (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene, DTXSID10371470, DTXCID70322504, (2-chloro)hexafluoro-2-phenylpropane, 2-Chlorohexafluoroisopropyl)benzene, (1-Chloro-2,2,2-trifluoro-1-trifluoromethyl-ethyl)-benzene, 2-chlorohexafluoro-2-phenylpropane, Benzene, [1-chloro-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]-, (2-Chlorohexafluoroisopropyl)benzene, MFCD00514599, SCHEMBL7967046, DGTQQDMGYPZUIN-UHFFFAOYSA-N, 2-chloro-hexafluoro-2-phenylpropane, (2-Chloro)hexafluoroisopropylbenzene, BBL101888, SBB102591, STL555685, AKOS015910763, MS-20310, DB-043762, (2-Chloro-1,1,1,3,3,3-Hexafluoro-2-Propanyl)Benzene, [1-chloro-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]benzene

Application

This fluorinated aromatic compound serves as a versatile building block in organic synthesis, particularly for introducing hexafluoroisopropyl groups into target molecules. Researchers utilize it in the development of advanced materials with enhanced thermal and chemical resistance. The compound finds application in pharmaceutical intermediates and agrochemical research where fluorination improves bioavailability. Its unique electronic properties make it interesting for materials science applications, including liquid crystals and specialty polymers.

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