3-Buten-2-one, 4-(2-bromophenyl)-
- Formula: C10H9BrO
- Molecular weight: 225.082
- IUPAC Standard InChI: InChI=1S/C10H9BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
- IUPAC Standard InChIKey: YEXZDFFGPWZWBU-VOTSOKGWSA-N
- CAS Registry Number: 72454-54-7
- 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: o-Bromobenzalacetone; 2-Bromo-benzalacetone
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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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.7 ± 0.05 | EI | Schaldach, Grotemeyer, et al., 1981 | LLK |
| 8.7 ± 0.05 | EI | Grutzmacher, Schaldach, et al., 1980 | LLK |
| 8.7 ± 0.1 | EI | Schaldach and Grutzmacher, 1979 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C10H9O+ | 9.2 | Br | EI | Grutzmacher, Schaldach, et al., 1980 | LLK |
| C10H9O+ | 9.2 ± 0.2 | Br | EI | Schaldach and Grutzmacher, 1979 | 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.
Schaldach, Grotemeyer, et al., 1981
Schaldach, B.; Grotemeyer, B.; Grotemeyer, J.; Grutzmacher, H.-F.,
Kinetic and thermodynamic effects on intramolecular aromatic substitution in meta and para substituted benzalacetones,
Org. Mass Spectrom., 1981, 16, 410. [all data]
Grutzmacher, Schaldach, et al., 1980
Grutzmacher, H.-F.; Schaldach, B.; Schubert, R.; Ramana, D.V.,
Ion kinetic energy release as a transition state probe in intramolecular aromatic substitutions,
Adv. Mass Spectrom., 1980, 8, 795. [all data]
Schaldach and Grutzmacher, 1979
Schaldach, B.; Grutzmacher, H.F.,
Kinetics energy release and position of the transition state during the intramolecular substitution of ionized benzalacetones,
Int. J. Mass Spectrom. Ion Phys., 1979, 31, 271. [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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