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 Copy

  
• IUPAC Standard InChIKey: BSNKHEKTRWNNAC-UHFFFAOYSA-N Copy
• 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
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• 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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• Information on this page:
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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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

Appearance energy determinations

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLID (1.0% IN KBr PELLET); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas

Mass spectrum (electron ionization)

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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

Gas Chromatography

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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Lee's RI, non-polar column, temperature ramp

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References

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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

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• Symbols used in this document:
  

  AE	Appearance energy

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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