Acetic acid, bromo-, methyl ester
- Formula: C3H5BrO2
- Molecular weight: 152.975
- IUPAC Standard InChI: InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3
- IUPAC Standard InChIKey: YDCHPLOFQATIDS-UHFFFAOYSA-N
- CAS Registry Number: 96-32-2
- 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: Bromoacetic acid methyl ester; Methyl α-bromoacetate; Methyl bromoacetate; Methyl 2-bromoacetate; Methyl monobromoacetate; Methylester kyseliny bromoctove; UN 2643; Acetic acid, 2-bromo-, methyl ester; NSC 2642
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Phase change data
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: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 417. | K | N/A | American Tokyo Kasei, 1988 |
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference |
|---|---|---|
| 324.7 | 0.020 | Aldrich Chemical Company Inc., 1990 |
Gas phase ion energetics data
Go To: Top, Phase change 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 as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.37 ± 0.05 | EI | Pignataro, Foffani, et al., 1966 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2H3O2+ | 11.16 ± 0.05 | CH2Br | EI | Blanchette, Holmes, et al., 1986 | LBLHLM |
| C2H5Br+ | 10.8 ± 0.2 | CO2 | EI | Blanchette, Holmes, et al., 1987 | LBLHLM |
References
Go To: Top, Phase change data, 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.
American Tokyo Kasei, 1988
American Tokyo Kasei,
TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Pignataro, Foffani, et al., 1966
Pignataro, S.; Foffani, A.; Innorta, G.; Distefano, G.,
Molecular structural effects on the ionization potentials for metasubstituted aromatic compounds and for compounds of the type X-CH2-R,
Z. Physik. Chem. (Frankfurt), 1966, 49, 291. [all data]
Blanchette, Holmes, et al., 1986
Blanchette, M.C.; Holmes, J.L.; Hop, C.E.C.A.; Lossing, F.P.; Postma, R.; Ruttink, P.J.A.; Terlouw, J.K.,
Theory and experiment in concert; the CH3O-C=O+ ion and its isomers,
J. Am. Chem. Soc., 1986, 108, 7589. [all data]
Blanchette, Holmes, et al., 1987
Blanchette, M.C.; Holmes, J.L.; Lossing, F.P.,
The ethyl halides: Stable neutral and radical cation isomers [C2, H5, X] where X = F, Cl, Br, I,
Org. Mass Spectrom., 1987, 22, 701. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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