1,4-Benzenedicarbonitrile, 2,3,5,6-tetrafluoro-
- Formula: C8F4N2
- Molecular weight: 200.0926
- IUPAC Standard InChI: InChI=1S/C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11
- IUPAC Standard InChIKey: PCRSJGWFEMHHEW-UHFFFAOYSA-N
- CAS Registry Number: 1835-49-0
- 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: Diamond 2031; 1,4-Dicyanotetrafluorobenzene; Terephthalonitrile, tetrafluoro-; Tetrafluoroterephthalonitrile; 2,3,5,6-Tetrafluoroterephthalonitrile; 2,3,5,6-Tetrafluoro-1,4-benzenedicarbonitrile; 1,4-Dicyano-2,3,5,6-tetrafluorobenzene
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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
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.89 ± 0.10 | IMRE | Chowdury, Grimsrud, et al., 1986 | ΔGea(423 K) = -43.5 kcal/mol; ΔSea (estimated) = +0.3 eu.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.65 | PE | Neijzen and DeLange, 1978 | Vertical value; LLK |
IR Spectrum
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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: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | DOW CHEMICAL COMPANY |
| Source reference | COBLENTZ NO. 8086 |
| Date | 1968/01/03 |
| Name(s) | 2,3,5,6-tetrafluoroterephthalonitrile |
| State | SOLID (SPLIT MULL), FLUOROLUBE FOR 3800-1330 CM-1, NUJOL FOR 1330-460 CM-1 |
| Instrument | DOW KBr FOREPRISM-GRATING |
| Instrument parameters | BLAZED AT 3.5, 12.0, 20.0 MICRON AND CHANGED AT 5.0, 7.5, 14.9 MICRON |
| Resolution | 2 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
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
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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-7640 |
| NIST MS number | 236548 |
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.
Chowdury, Grimsrud, et al., 1986
Chowdury, S.; Grimsrud, E.P.; Heinis, T.; Kebarle, P.,
Electron affinities of perfluorobenzene and perfluorophenyl compounds,
J. Am. Chem. Soc., 1986, 108, 3630. [all data]
Neijzen and DeLange, 1978
Neijzen, B.J.M.; DeLange, C.A.,
Photoelectron spectroscopy of mono-dicyanobenzenes their perfluoro derivatives,
J. Electron Spectrosc. Relat. Phenom., 1978, 14, 187. [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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