3,5-Bis(trifluoromethyl)phenol

• Formula: C₈H₄F₆O
• Molecular weight: 230.1072
• IUPAC Standard InChI: InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H Copy

  
• IUPAC Standard InChIKey: ODSXJQYJADZFJX-UHFFFAOYSA-N Copy
• CAS Registry Number: 349-58-6
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: 3,5-di(Trifluoromethyl)phenol; Phenol, 3,5-bis(trifluoromethyl)-; 3,5-Xylenol, aplha,aplha,aplha,aplha',aplha',aplha'-hexafluoro-; α,α,α,α',α',α'-hexafluoro-3,5-xylenol
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• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
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Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C₈H₃F₆O^- +  =

By formula: C₈H₃F₆O^- + H⁺ = C₈H₄F₆O

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: John E. Bartmess

De-protonation reactions

C₈H₃F₆O^- +  =

By formula: C₈H₃F₆O^- + H⁺ = C₈H₄F₆O

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• LIQUID (NEAT) $$ SPECTRUM CONFIRMED WITH COMPOUND FROM SAME COMPANY; BECKMAN IR-9 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution
• SOLUTION (10% CCl4 FOR 3800-400 CM^-1) $$ INSOLUBLE IN CS2 $$ SPECTRUM CONFIRMED WITH COMPOUND FROM SAME COMPANY; BECKMAN IR-9 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D., The Nature and Analysis of Substituent Effects, Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Notes

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, References

• Symbols used in this document:
  

  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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