3,5-Bis(trifluoromethyl)benzonitrile
- Formula: C9H3F6N
- Molecular weight: 239.1172
- IUPAC Standard InChI: InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
- IUPAC Standard InChIKey: CZKHHAOIHXHOSR-UHFFFAOYSA-N
- CAS Registry Number: 27126-93-8
- 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: 3,5-di(Trifluoromethyl)benzonitrile; Bis(3,5-trifluoromethyl)benzonitrile; Benzonitrile, 3,5-bis(trifluoromethyl)-; 3,5-Bis(trifluoromethyl)-1-cyanobenzene
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Gas phase ion energetics data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.140 ± 0.087 | IMRE | Chowdhury and Kebarle, 1986 | ΔGea(423 K) = -26.3 kcal/mol; ΔSea (estimated) = 0 eu |
IR Spectrum
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID (NEAT); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-460 CM-1) $$ NOT SOLUBLE IN CS2; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
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
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Japan AIST/NIMC Database- Spectrum MS-NW-9962 |
| NIST MS number | 239045 |
References
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P.,
Electron affinities of di- and tetracyanoethylene and cyanobenzenes based on measurements of gas-phase electron transfer equilibria,
J. Am. Chem. Soc., 1986, 108, 5453. [all data]
Notes
Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
EA Electron affinity - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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