Benzene, 1-fluoro-2-nitro-
- Formula: C6H4FNO2
- Molecular weight: 141.0999
- IUPAC Standard InChI: InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
- IUPAC Standard InChIKey: PWKNBLFSJAVFAB-UHFFFAOYSA-N
- CAS Registry Number: 1493-27-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: o-Fluoronitrobenzene; o-Nitrofluorobenzene; Benzene, o-nitrofluoro-; 1-Fluoro-2-nitrobenzene; 2-Fluoronitrobenzene; 2-Nitrofluorobenzene
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Condensed phase 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔcH°liquid | -2960.0 | kJ/mol | Ccb | Swarts, 1919 | Not corrected for CODATA value of ΔfH |
Phase change 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: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 487. to 488. | K | N/A | PCR Inc., 1990 |
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference |
|---|---|---|
| 389.2 | 0.029 | Aldrich Chemical Company Inc., 1990 |
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.08 ± 0.10 | IMRE | Chowdhury, Heinis, et al., 1986 | ΔGea(423 K) = -24.2 kcal/mol; ΔSea (estimated) = -1.6 eu.; B |
| <1.240 ± 0.050 | PD | Mock and Grimsrud, 1989 | B |
| 1.106 ± 0.048 | IMRE | Fukuda and McIver, 1985 | ΔGea(355 K) = -24.9 kcal/mol; ΔSea =-1.6, est. from data in Chowdhury, Heinis, et al., 1986; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.86 | PE | Palmer, Moyes, et al., 1979 | Vertical value; LLK |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Swarts, 1919
Swarts, F.,
Etudes thermochimiques sur les combinaisons organiques fluorees,
J. Chim. Phys., 1919, 17, 3-70. [all data]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P.,
Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-,
J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037
. [all data]
Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P.,
Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure,
J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020
. [all data]
Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr.,
Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN],
J. Am. Chem. Soc., 1985, 107, 2291. [all data]
Palmer, Moyes, et al., 1979
Palmer, M.H.; Moyes, W.; Spiers, M.; Ridyard, J.N.A.,
The electronic structure of substituted benzenes; ab initio calculations and photoelectron spectra for nitrobenzene, the nitrotoluenes, dinitrobenzenes and fluoronitrobenzenes,
J. Mol. Struct., 1979, 55, 243. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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