Acetonitrile, trichloro-

• Formula: C₂Cl₃N
• Molecular weight: 144.387
• IUPAC Standard InChI: InChI=1S/C2Cl3N/c3-2(4,5)1-6 Copy

  
• IUPAC Standard InChIKey: DRUIESSIVFYOMK-UHFFFAOYSA-N Copy
• CAS Registry Number: 545-06-2
• Chemical structure:
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• Other names: Cyanotrichloromethane; Trichloroacetonitrile; Trichloromethyl cyanide; Tritox; CCl3CN; Nitrile trichloracetique; Trichlor-acetonitril; Trichloroethanenitrile; Trichlouracetonitril; Trichlormethylkyanid; Trichloromethylnitrile; Acetonitrile, 2,2,2-trichloro-; NSC 66405
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• Information on this page:
  • Gas phase ion energetics data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Phase change data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Electron affinity determinations

Ionization energy determinations

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (60 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution
• SOLUTION (10% CCl4 FOR 5000-1330, 10% CS2 FOR 1330-625 CM^-1); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution

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

• gas; HP-GC/MS/IRD

References

Go To: Top, Gas phase ion energetics data, IR Spectrum, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Brooks, Harland, et al., 2007
Brooks, P.R.; Harland, P.W.; Harris, S.A.; Kennair, T.; Redden, C.; Tate, J.F., Steric effects in electron transfer from potassium to pi-bonded oriented molecules CH3CN, CH3NC, and CCl3CN, J. Am. Chem. Soc., 2007, 129, 50, 15572-15580, https://doi.org/10.1021/ja074302d . [all data]

Molder, Pikver, et al., 1983
Molder, U.H.; Pikver, R.J.; Koppel, I.A., Photoelectron spectra of molecules. 3. Nitriles, Org. React. Tartu, 1983, 20, 230. [all data]

Lake and Thompson, 1970
Lake, R.F.; Thompson, H., The photoelectron spectra of some molecules containing the C N group, Proc. Roy. Soc. (London), 1970, A317, 187. [all data]

Notes

Go To: Top, Gas phase ion energetics data, IR Spectrum, References

• Symbols used in this document:
  

  EA	Electron affinity

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