Methanone, (4-chlorophenyl)phenyl-
- Formula: C13H9ClO
- Molecular weight: 216.663
- IUPAC Standard InChI: InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
- IUPAC Standard InChIKey: UGVRJVHOJNYEHR-UHFFFAOYSA-N
- CAS Registry Number: 134-85-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Benzophenone, 4-chloro-; p-Chlorobenzophenone; p-CBP; 4-Chlorobenzophenone; p-Chlorophenyl phenyl ketone; Hydroxyzine (chloro-benzophenone); Meclizine M (chloro-benzophenone); Etodroxine M (chloro-benzophenone); Buclizine M (Chlorobenzophenone)
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Gas phase ion energetics data
Go To: Top, 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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 0.833 ± 0.048 | IMRE | Fukuda and McIver, 1985 | ΔGea(355 K) = -20.4 kcal/mol; ΔSea = 3.5, est. from data in Kebarle and Chowdhury, 1987; B |
| 0.859 ± 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 |
|---|---|---|---|
| 9.6 ± 0.1 | EI | Heller, Varmuza, et al., 1974 | LLK |
| 9.68 ± 0.01 | EI | Foffani, Pignataro, et al., 1964 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H4Cl+ | 15.7 ± 0.3 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C6H5+ | 15.2 ± 0.3 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C7H4OCl+ | 11.7 ± 0.2 | C6H5 | EI | Heller, Varmuza, et al., 1974 | LLK |
| C7H5O+ | 11.5 ± 0.1 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
| C13H9O+ | 11.1 ± 0.2 | ? | EI | Krenmayr, Heller, et al., 1974 | LLK |
IR Spectrum
Go To: Top, Gas phase ion energetics data, 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
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Kebarle and Chowdhury, 1987
Kebarle, P.; Chowdhury, S.,
Electron affinities and electron transfer reactions,
Chem. Rev., 1987, 87, 513. [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]
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]
Foffani, Pignataro, et al., 1964
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F.,
Ionization potentials and substituent effects for aromatic carbonyl compounds,
Z. Physik. Chem. (Frankfurt), 1964, 42, 221. [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]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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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