Benzene, 1-nitro-3-(trifluoromethyl)-
- Formula: C7H4F3NO2
- Molecular weight: 191.1074
- IUPAC Standard InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
- IUPAC Standard InChIKey: WHNAMGUAXHGCHH-UHFFFAOYSA-N
- CAS Registry Number: 98-46-4
- 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: Toluene, α,α,α-trifluoro-m-nitro-; α,α,α-Trifluoro-m-nitrotoluene; m-(Trifluoromethyl)nitrobenzene; m-Nitrobenzotrifluoride; 1-Nitro-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)nitrobenzene; 3-Nitrobenzotrifluoride; m-Nitrotrifluorotoluene; 3-Nitro-α,α,α-trifluorotoluene; α,α,α-Trifluoro-3-nitrotoluene; m-Nitrotrifluortoluol; Toluene, 3-nitro-α,α,α-trifluoro-; USAF MA-5; 1,3-Nitrobenzotrifluoride; m-Nitro-α,α,α-trifluorotoluene; NSC 10313; Benzene, 1-trifluoromethyl-3-nitro
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Gas phase ion energetics data
Go To: Top, 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: John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.41 ± 0.10 | TDEq | Chowdhury, Heinis, et al., 1986 | ΔGea(423 K) = -31.6 kcal/mol, ΔS = -2.5 eu |
| 1.370 ± 0.087 | IMRE | Huh, Kang, et al., 1999 | ΔG(EA) 343K; anchored to ΔG value. Including anchor ΔS, EA is ca. 0.4 kcal/mol more bound. |
| <1.410 ± 0.050 | PD | Mock and Grimsrud, 1989 | |
| 1.405 ± 0.048 | IMRE | Fukuda and McIver, 1985 | ΔGea(355 K) = -31.5 kcal/mol; ΔSea =-2.5, est. from data in Chowdhury, Heinis, et al., 1986 |
References
Go To: Top, 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.
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]
Huh, Kang, et al., 1999
Huh, C.; Kang, C.H.; Lee, H.W.; Nakamura, H.; Mishima, M.; Tsuno, Y.; Yamataka, H.,
Thermodynamic stabilities and resonance demand of aromatic radical anions in the gas phase,
Bull. Chem. Soc. Japan, 1999, 72, 5, 1083-1091, https://doi.org/10.1246/bcsj.72.1083
. [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]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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