Isoquinoline, 1,2,3,4-tetrahydro-
- Formula: C9H11N
- Molecular weight: 133.1903
- IUPAC Standard InChI: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
- IUPAC Standard InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
- CAS Registry Number: 91-21-4
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: 1,2,3,4-Tetrahydroisoquinoline; Tetrahydroisoquinoline; 1,2,3,4-Tetrahydro-2-isoquinoline; 1,2,3,4-Tetrahydro-2-azanaphthalene
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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:
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 |
|---|---|---|---|
| 8.63 | EI | Loudon, Maccoll, et al., 1970 | RDSH |
| 8.57 ± 0.05 | PE | Morishima, Yoshikawa, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C8H8+ | 11.10 | ? | EI | Loudon, Maccoll, et al., 1970 | RDSH |
IR Spectrum
Go To: Top, Gas phase ion energetics data, 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
- LIQUID (NEAT); 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
References
Go To: Top, 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.
Loudon, Maccoll, et al., 1970
Loudon, A.G.; Maccoll, A.; Wong, S.K.,
Comparison between unimolecular gas phase pyrolysis and electron impact fragmentation. Part I. The mass spectra of tetralin and some related heterocycles,
J. Chem. Soc. B, 1970, 1727. [all data]
Morishima, Yoshikawa, et al., 1975
Morishima, I.; Yoshikawa, K.; Hashimoto, M.; Bekki, K.,
Homoallylic interaction between the nitrogen lone pair and the nonadjacent π bond in cyclic and bicyclic amines. I. Photoelectron spectroscopic study,
J. Am. Chem. Soc., 1975, 97, 4283. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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