4,4'-Dinitrobibenzyl
- Formula: C14H12N2O4
- Molecular weight: 272.2561
- IUPAC Standard InChI: InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2
- IUPAC Standard InChIKey: BSNKHEKTRWNNAC-UHFFFAOYSA-N
- CAS Registry Number: 736-30-1
- 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: 4,4'-Dinitrodibenzyl; Benzene, 1,1'-(1,2-ethanediyl)bis[4-nitro-; p,p'-Dinitrobibenzyl; p,p'-Dinitrodibenzyl; Bibenzyl, 4,4'-dinitro-; 1,2-Bis(p-nitrophenyl)ethane; 1,2-Bis(4-nitrophenyl)ethane; 1,2-Ethanediylbis(4-nitrobenzene); 1,1'-(1,2-Ethanediyl)bis(4-nitrobenzene); NSC 60022; NSC 608
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Gas phase ion energetics data
Go To: Top, IR Spectrum, Gas Chromatography, 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 |
|---|---|---|---|
| 9.77 ± 0.05 | EI | Pignataro, Mancini, et al., 1972 | LLK |
| 9.5 ± 0.1 | EI | McLafferty, Wachs, et al., 1970 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H6NO2+ | 11.3 ± 0.2 | ? | EI | McLafferty, Wachs, et al., 1970 | RDSH |
IR Spectrum
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
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
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-52 | 419.60 | White, Robbat, et al., 1983 | 30. m/0.3 mm/0.25 μm, He, 4. K/min; Tstart: 25. C; Tend: 295. C |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Pignataro, Mancini, et al., 1972
Pignataro, S.; Mancini, V.; Innorta, G.; Distefano, G.,
Ionization energies and ring orbital interaction in diarylmethanes and diaryleth,
Z. Naturforsch., 1972, 27, 534. [all data]
McLafferty, Wachs, et al., 1970
McLafferty, F.W.; Wachs, T.; Lifshitz, C.; Innorta, G.; Irving, P.,
Substituent effects in unimolecular ion decompositions. XV. Mechanistic interpretations and the quasi-equilibrium theory,
J. Am. Chem. Soc., 1970, 92, 6867. [all data]
White, Robbat, et al., 1983
White, C.M.; Robbat, A., Jr.; Hoes, R.M.,
Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52,
Chromatographia, 1983, 17, 11, 605-612, https://doi.org/10.1007/BF02261944
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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