3-Nitrobenzophenone
- Formula: C13H9NO3
- Molecular weight: 227.2155
- IUPAC Standard InChI: InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H
- IUPAC Standard InChIKey: MFYLRNKOXORIPK-UHFFFAOYSA-N
- CAS Registry Number: 2243-80-3
- 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: m-Nitrobenzophenone; Methanone, (3-nitrophenyl)(phenyl)-
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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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
View reactions leading to C13H9NO3+ (ion structure unspecified)
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.284 ± 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.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.8 ± 0.1 | EI | Krenmayr, Heller, et al., 1974 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H5+ | 15.6 ± 0.3 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C7H4NO3+ | 12.3 ± 0.2 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C7H4NO3+ | 12.3 ± 0.2 | ? | EI | Heller, Varmuza, et al., 1974 | LLK |
| C7H5O+ | 11.2 ± 0.1 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C13H8NO2+ | 11.2 ± 0.1 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C13H9NO3+ | 9.8 ± 0.1 | ? | EI | Heller, Varmuza, et al., 1974 | LLK |
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.
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]
Krenmayr, Heller, et al., 1974
Krenmayr, P.; Heller, R.; Varmuza, K.,
Massenspektrometrische untersuchungen an benzophenon und substituierten benzophenonen. I. Ermittlung thermodynamischer grossen,
Org. Mass Spectrom., 1974, 9, 998. [all data]
Heller, Varmuza, et al., 1974
Heller, R.; Varmuza, K.; Krenmayr, P.,
Massenspektrometrische untersuchung des substituenteneffektes bei einfach substituierten benzophenonen,
Monatsh. Chem., 1974, 105, 787. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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