Ethanone, 1-(4-bromophenyl)-
- Formula: C8H7BrO
- Molecular weight: 199.045
- IUPAC Standard InChI: InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
- IUPAC Standard InChIKey: WYECURVXVYPVAT-UHFFFAOYSA-N
- CAS Registry Number: 99-90-1
- 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: Acetophenone, 4'-bromo-; p-Bromoacetophenone; p-Bromophenyl methyl ketone; Methyl p-bromophenyl ketone; 4'-Bromoacetophenone; 4-Bromoacetophenone; p-Bromobenzoyl
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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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.0 ± 0.1 | PE | Egdell, Green, et al., 1975 | LLK |
| 9.55 | EI | Howe and Williams, 1969 | RDSH |
| 9.5 ± 0.1 | EI | Chin and Harrison, 1969 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H4OBr+ | 10.58 | CH3 | EI | Howe and Williams, 1969 | RDSH |
| C7H4OBr+ | 10.4 ± 0.1 | CH3 | EI | Chin and Harrison, 1969 | RDSH |
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.
Egdell, Green, et al., 1975
Egdell, R.; Green, J.C.; Rao, C.N.R.,
Photoelectron spectra of substituted benzenes,
Chem. Phys. Lett., 1975, 33, 600. [all data]
Howe and Williams, 1969
Howe, I.; Williams, D.H.,
Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes,
J. Am. Chem. Soc., 1969, 91, 7137. [all data]
Chin and Harrison, 1969
Chin, M.S.; Harrison, A.G.,
Substituent effects on ion abundances and energetics in substituted acetophenones,
Org. Mass Spectrom., 1969, 2, 1073. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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