m-Fluoroanisole
- Formula: C7H7FO
- Molecular weight: 126.1283
- IUPAC Standard InChI: InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- IUPAC Standard InChIKey: MFJNOXOAIFNSBX-UHFFFAOYSA-N
- CAS Registry Number: 456-49-5
- 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: 3-Fluoroanisole; Benzene, 1-fluoro-3-methoxy-; Anisole, m-fluoro-
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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:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Proton affinity at 298K
| Proton affinity (kcal/mol) | Reference | Comment |
|---|---|---|
| 197. | Bogdanov, van Duijn, et al., 2002 | MM |
Gas basicity at 298K
| Gas basicity (review) (kcal/mol) | Reference | Comment |
|---|---|---|
| 190. | Bogdanov, van Duijn, et al., 2002 | MM |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.41 ± 0.06 | S | Oikawa, Abe, et al., 1985 | LBLHLM |
| 8.7 ± 0.1 | EI | Brown, 1970 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H4OF+ | 12.5 ± 0.1 | CH3 | EI | Brown, 1970 | RDSH |
| C6H5F+ | 11.8 ± 0.1 | CH2O | EI | Brown, 1970 | RDSH |
De-protonation reactions
C7H6FO- + =
By formula: C7H6FO- + H+ = C7H7FO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 379.7 ± 3.1 | kcal/mol | G+TS | Ingemann and Nibbering, 1983 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 372.0 ± 3.0 | kcal/mol | IMRB | Ingemann and Nibbering, 1983 | gas phase; value altered from reference due to change in acidity scale; B |
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.
Bogdanov, van Duijn, et al., 2002
Bogdanov, B.; van Duijn, D.; Ingemann, S.; Hammerum, S.,
Protonation of fluorophenols and fluoroanisoles in the gas phase: experiment and theory,
Phys. Chem. Chem. Phys., 2002, 4, 2904. [all data]
Oikawa, Abe, et al., 1985
Oikawa, A.; Abe, H.; Mikami, N.; Ito, M.,
Electronic spectra and ionization potentials of rotational isomers of severaldDisubstituted benzenes,
Chem. Phys. Lett., 1985, 116, 50. [all data]
Brown, 1970
Brown, P.,
Kinetic studies in mass spectrometry. VIII. Competing [M-CH3] and [M-CH2O] reactions in substituted anisoles. Approximate activation energies from ionization appearance potentials,
Org. Mass Spectrom., 1970, 4, 519. [all data]
Ingemann and Nibbering, 1983
Ingemann, S.; Nibbering, N.M.M.,
Gas phase reactions of anions with 2-,3-, and 4-fluoroanisole,
J. Org. Chem., 1983, 48, 183. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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