Benzeneacetonitrile, 3-(trifluoromethyl)-
- Formula: C9H6F3N
- Molecular weight: 185.1458
- IUPAC Standard InChI: InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
- IUPAC Standard InChIKey: JOIYKSLWXLFGGR-UHFFFAOYSA-N
- CAS Registry Number: 2338-76-3
- 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, (α,α,α-trifluoro-m-tolyl)-; (α,α,α-Trifluoro-m-tolyl)acetonitrile; m-(Trifluoromethyl)benzylcyanide; m-Trifluoromethylphenylacetonitrile; [3-(Trifluoromethyl)phenyl]acetonitrile; 3-(Trifluoromethyl)benzeneacetonitrile; 3-(Trifluoromethyl)benzyl cyanide; 3-Trifluormethylbenzylcyanide
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Phase change 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 by: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference |
|---|---|---|
| 365.7 | 0.005 | Aldrich Chemical Company Inc., 1990 |
| 365. to 366. | 0.005 | PCR Inc., 1990 |
Gas phase ion energetics data
Go To: Top, Phase change data, 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
De-protonation reactions
C9H5F3N- + =
By formula: C9H5F3N- + H+ = C9H6F3N
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 341.9 ± 2.5 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 335.3 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase |
References
Go To: Top, Phase change data, 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.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
PCR Inc., 1990
PCR Inc.,
Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
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, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Tboil Boiling point 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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