Benzenamine, 2,3,4,5,6-pentafluoro-
- Formula: C6H2F5N
- Molecular weight: 183.0788
- IUPAC Standard InChIKey: NOXLGCOSAFGMDV-UHFFFAOYSA-N
- CAS Registry Number: 771-60-8
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Aniline, 2,3,4,5,6-pentafluoro-; Pentafluoroaniline; Pentafluorophenylamine; 2,3,4,5,6-Pentafluoroaniline; Aminopentafluorobenzene; 1-Amino-2,3,4,5,6-pentafluorobenzene
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Gas phase ion energetics data
Go To: Top, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.40 ± 0.02 | PE | Maier and Turner, 1973 | LLK |
8.60 | PE | Debies and Rabalais, 1973 | LLK |
8.90 | PE | Furin, Sultanov, et al., 1987 | Vertical value; LBLHLM |
8.90 | PE | Debies and Rabalais, 1973 | Vertical value; LLK |
De-protonation reactions
C6HF5N- + =
By formula: C6HF5N- + H+ = C6H2F5N
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 348.6 ± 2.1 | kcal/mol | G+TS | Koppel, Taft, et al., 1994 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 341.3 ± 2.0 | kcal/mol | IMRE | Koppel, Taft, et al., 1994 | gas phase; B |
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-6811 |
NIST MS number | 235499 |
UV/Visible spectrum
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Source | (editor), 1967 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 18957 |
Instrument | SFD-2 |
Melting point | 34.0-35.0 |
Boiling point | 153.0-154.0 |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Maier and Turner, 1973
Maier, J.P.; Turner, D.W.,
Steric inhibition of resonance studied by molecular photoelectron spectroscopy Part 3. Anilines, Phenols and Related Compounds,
J. Chem. Soc. Faraday Trans. 2, 1973, 69, 521. [all data]
Debies and Rabalais, 1973
Debies, T.P.; Rabalais, J.W.,
Photoelectron spectra of substituted benzenes. II. Seven valence electron substituents,
J. Electron Spectrosc. Relat. Phenom., 1973, 1, 355. [all data]
Furin, Sultanov, et al., 1987
Furin, G.G.; Sultanov, A.S.; Furlei, I.I.,
Photoelectronic spectra of fluorine-containing aromatic amines,
Dokl. Phys. Chem., 1987, 530. [all data]
Koppel, Taft, et al., 1994
Koppel, I.A.; Taft, R.W.; Anvia, F.; Zhu, S.Z.; Hu, L.Q.; Sung, K.S.; Desmarteau, D.D.; Yagupolskii, L.M.,
The Gas-Phase Acidities of Very Strong Neutral Bronsted Acids,
J. Am. Chem. Soc., 1994, 116, 7, 3047, https://doi.org/10.1021/ja00086a038
. [all data]
(editor), 1967
(editor), Koptyug V.A.,
Atlas of Spectra of Aromatic and Heterocyclic Compouds, 1967, 1, 117. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible 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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