2(1H)-Pyrimidinone
- Formula: C4H4N2O
- Molecular weight: 96.0874
- IUPAC Standard InChI: InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
- IUPAC Standard InChIKey: VTGOHKSTWXHQJK-UHFFFAOYSA-N
- CAS Registry Number: 557-01-7
- 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: 1H-pyrimidin-2-one
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Gas phase ion energetics data
Go To: Top, 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:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 872.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 841.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.06 ± 0.05 | EI | Gacek, Thorstad, et al., 1978 | LLK |
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.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Gacek, Thorstad, et al., 1978
Gacek, M.; Thorstad, O.; Ongstad, L.; Undheim, K.,
Ionisation potentials in tautomer analysis of 2-hydroxypyrimidines,
Chem. Scr., 1978, 13, 99. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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