Benzene, 1-chloro-3-fluoro-
- Formula: C6H4ClF
- Molecular weight: 130.547
- IUPAC Standard InChI: InChI=1S/C6H4ClF/c7-5-2-1-3-6(8)4-5/h1-4H
- IUPAC Standard InChIKey: VZHJIJZEOCBKRA-UHFFFAOYSA-N
- CAS Registry Number: 625-98-9
- 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: m-Chlorofluorobenzene; m-Fluorochlorobenzene; 1-Chloro-3-fluorobenzene; 1-Fluoro-3-chlorobenzene; 3-Chlorofluorobenzene
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Gas phase ion energetics data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.22 ± 0.02 | PE | Mohraz, Maier, et al., 1980 | LLK |
| 9.21 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
| 9.25 | PE | Gounelle, Jullien, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H3+ | 16.78 | ? | El | Momigny and Wirtz-Cordier, 1962 | RDSH |
| C6H4F+ | 13.4 ± 0.1 | Cl | EI | Brown, 1970 | RDSH |
IR Spectrum
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-430 CM-1) VS SOLVENT; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, 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
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | S.FACCHETTI EURATOM, C.C.R., ISPRA, ITALY |
| NIST MS number | 2926 |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Mohraz, Maier, et al., 1980
Mohraz, M.; Maier, J.P.; Heilbronner, E.,
He(I α) and He(Iα) photoelectron spectra of fluorinated chloro- and bromobenzenes,
J. Electron Spectrosc. Relat. Phenom., 1980, 19, 429. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Gounelle, Jullien, et al., 1975
Gounelle, Y.; Jullien, J.; Solgadi, D.; Botter, R.; Menes, F.,
No. 157. - Effets de l'isomerie sur les potentiels d'ionisation: Spectres des photoelectrons de dihalogeno-benzenes,
J. Chim. Phys., 1975, 10, 1094. [all data]
Momigny and Wirtz-Cordier, 1962
Momigny, J.; Wirtz-Cordier, A.M.,
Les effets de l'impact electronique sur des derives dihalogenes du benzene,
Ann. Soc. Sci. Bruxelles, 1962, 76, 164. [all data]
Brown, 1970
Brown, P.,
Kinetic studies in mass spectrometry-IV. The [M - Cl] reaction in substituted chlorobenzenes and the question of molecular ion isomerization,
Org. Mass Spectrom., 1970, 3, 639. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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