Acetic acid, bromo-, methyl ester
- Formula: C3H5BrO2
- Molecular weight: 152.975
- 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
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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 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, IR Spectrum, Gas Chromatography, 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 |
IR Spectrum
Go To: Top, Phase change data, Gas phase ion energetics data, Gas Chromatography, 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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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 |
Gas Chromatography
Go To: Top, Phase change data, 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 150. | 810. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Capillary | OV-101 | 80. | 800.2 | Komárek, Hornová, et al., 1982 | N2; Column length: 15. m; Column diameter: 0.22 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 793. | Peters, de Leer, et al., 1994 | 25. m/0.2 mm/0.33 μm, He, 50. C @ 5. min, 8. K/min, 300. C @ 10. min |
References
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, 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]
Tiess, 1984
Tiess, D.,
Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30,
Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]
Komárek, Hornová, et al., 1982
Komárek, K.; Hornová, L.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101,
J. Chromatogr., 1982, 244, 1, 142-147, https://doi.org/10.1016/S0021-9673(00)80131-4
. [all data]
Peters, de Leer, et al., 1994
Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M.,
Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide,
J. Chromatogr. A, 1994, 686, 2, 253-261, https://doi.org/10.1016/0021-9673(94)00719-5
. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, 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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