Methanone, (4-nitrophenyl)phenyl-
- Formula: C13H9NO3
- Molecular weight: 227.2155
- IUPAC Standard InChI: InChI=1S/C13H9NO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H
- IUPAC Standard InChIKey: ZYMCBJWUWHHVRX-UHFFFAOYSA-N
- CAS Registry Number: 1144-74-7
- 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: Benzophenone, 4-nitro-; 4-Nitrobenzophenone; p-Nitrobenzophenone; 4-Nitrophenyl phenyl ketone
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Gas phase ion energetics data
Go To: Top, IR Spectrum, 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.
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 |
|---|---|---|---|
| 1.570 ± 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 |
|---|---|---|---|
| 10. ± 0.1 | EI | Krenmayr, Heller, et al., 1974 | LLK |
| 10. ± 0.1 | EI | Heller, Varmuza, et al., 1974 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H5+ | 15.5 ± 0.3 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C7H4NO3+ | 12.4 ± 0.2 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C7H4NO3+ | 12.4 ± 0.2 | ? | EI | Heller, Varmuza, et al., 1974 | LLK |
| C7H5O+ | 11.4 ± 0.1 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C13H8NO2+ | 11.5 ± 0.1 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
IR Spectrum
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (1.2 mg / 340 mg KBr DISC) $$ PURITY - ANALYTICAL $$ SEE SPECTRUM NO. 9711 FOR "SPLIT MULL" RUN; PERKIN-ELMER 180 (GRATING); DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- SOLID (SPLIT MULL), FLUOROLUBE FOR 3800-1340 CM-1, NUJOL FOR 1340-400 CM-1 $$ SEE SPECTRUM NO. 9712 FOR "KBr DISC" RUN; BECKMAN IR-9 (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
Mass spectrum (electron ionization)
Go To: Top, Gas phase ion energetics data, IR 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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| 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-8198 |
| NIST MS number | 232089 |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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, IR Spectrum, Mass spectrum (electron ionization), 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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