2,3,5,6-Tetrafluorophenol
- Formula: C6H2F4O
- Molecular weight: 166.0731
- IUPAC Standard InChI: InChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
- IUPAC Standard InChIKey: PBYIIRLNRCVTMQ-UHFFFAOYSA-N
- CAS Registry Number: 769-39-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Phenol, 2,3,5,6-tetrafluoro-
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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 as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.40 ± 0.02 | PE | Maier, Marthaler, et al., 1980 | Vertical value; LLK |
De-protonation reactions
C6HF4O- + =
By formula: C6HF4O- + H+ = C6H2F4O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1410. ± 12. | kJ/mol | D-EA | Hernandez-Gill, Wentworth, et al., 1984 | gas phase; Probably ca. 10 kcal/mol more acidic than this, based on substituent effects - JEB; B |
IR Spectrum
Go To: Top, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID (NEAT); KBr PLATES; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-400 CM-1); DOW KBr FOREPRISM-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
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Maier, Marthaler, et al., 1980
Maier, J.P.; Marthaler, O.; Mohraz, M.,
Emission spectra of the cations of some fluorosubstituted phenols in the gaseous phase,
J. Electron Spectrosc. Relat. Phenom., 1980, 19, 11. [all data]
Hernandez-Gill, Wentworth, et al., 1984
Hernandez-Gill, N.; Wentworth, W.E.; Chen, E.C.M.,
Electron affinities of fluorinated phenoxy radicals,
J. Phys. Chem., 1984, 88, 6181. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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