Benzofuran
- Formula: C8H6O
- Molecular weight: 118.1326
- IUPAC Standard InChI: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
- IUPAC Standard InChIKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
- CAS Registry Number: 271-89-6
- 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: Benzofurfuran; Benzo[b]furan; Coumarone; 1-Oxindene; 2,3-Benzofuran; NCI-C56166; Cumarone
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Gas phase thermochemistry data
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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 3.3 ± 0.2 | kcal/mol | Ccb | Steele and Chirico, 1990 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry 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 evaluated as indicated in comments:
L - Sharon G. Lias
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
View reactions leading to C8H6O+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 8.36 ± 0.05 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.8 | EI | Tang, McGowan, et al., 1979 | LLK |
| 8.37 ± 0.015 | PE | Gusten, Klasinc, et al., 1976 | LLK |
| 8.85 ± 0.05 | EI | Thorstad and Undheim, 1974 | LLK |
| 8.42 | PE | Dewar, Harget, et al., 1970 | RDSH |
| 8.29 ± 0.05 | PE | Eland, 1969 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H6+ | 12.52 | CO | EI | Occolowitz and White, 1968 | RDSH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Steele and Chirico, 1990
Steele, W.V.; Chirico, R.D.,
Thermodynamics and the hydrodeoxygenation of 2,3-Benzofuran,
Cooperative Agreement No. FC22-83FE60149 (NIPEP-457), IIT Research Institute, NIPEP, Bartlesville, OK 74005, 1990, 1-75. [all data]
Tang, McGowan, et al., 1979
Tang, S.-Y.; McGowan, J.C.; Singh, M.; Galatsis, P.; Ellis, B.E.; Boyd, R.K.; Brown, S.A.,
Mass spectrometry of some furanocoumarins,
Can. J. Chem., 1979, 57, 1995. [all data]
Gusten, Klasinc, et al., 1976
Gusten, H.; Klasinc, L.; Ruscic, B.,
Photoelectron spectroscopy of J. Heterocycl. Chem.. Indene analogs,
Z. Naturforsch. A:, 1976, 31, 1051. [all data]
Thorstad and Undheim, 1974
Thorstad, O.; Undheim, K.,
Mass spectrometry of onium compounds. XXIV. Ionisation potential in structure analysis of pyridodiazo-oxides,
Chem. Scr., 1974, 6, 222. [all data]
Dewar, Harget, et al., 1970
Dewar, M.J.S.; Harget, A.J.; Trinajstic, N.; Worley, S.D.,
Ground states of conjugated molecules-XXI.Benzofurans and benzopyrroles,
Tetrahedron, 1970, 26, 4505. [all data]
Eland, 1969
Eland, J.H.D.,
Photoelectron spectra of conjugated hydrocarbons and heteromolecules,
Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 471. [all data]
Occolowitz and White, 1968
Occolowitz, J.L.; White, G.L.,
Energetic considerations in the assignment of some fragment ion structures,
Australian J. Chem., 1968, 21, 997. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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