Benzeneacetonitrile, 3-nitro-
- Formula: C8H6N2O2
- Molecular weight: 162.1454
- IUPAC Standard InChI: InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
- IUPAC Standard InChIKey: WAVKEPUFQMUGBP-UHFFFAOYSA-N
- CAS Registry Number: 621-50-1
- 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: Acetonitrile, (m-nitrophenyl)-; m-Nitro-phenylacetonitrile; m-Nitrobenzyl cyanide; 3-nitrophenylacetonitrile
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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 compiled by: John E. Bartmess
View reactions leading to C8H6N2O2+ (ion structure unspecified)
De-protonation reactions
C8H5N2O2- + =
By formula: C8H5N2O2- + H+ = C8H6N2O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 337.5 ± 2.5 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 330.9 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase |
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.
Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D.,
The Nature and Analysis of Substituent Effects,
Prog. Phys. Org. Chem., 1987, 16, 1. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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