Benzonitrile, 4-chloro-

• Formula: C₇H₄ClN
• Molecular weight: 137.566
• IUPAC Standard InChI: InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H Copy

  
• IUPAC Standard InChIKey: GJNGXPDXRVXSEH-UHFFFAOYSA-N Copy
• CAS Registry Number: 623-03-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Benzonitrile, p-chloro-; p-Chlorobenzonitrile; p-Cyanochlorobenzene; 4-Chlorobenzonitrile; Nitril kyseliny p-chlorbenzoove; p-Chlorocyanobenzene; 4-Chlorobenzoic acid nitrile
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• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
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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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

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 by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• GAS (100 mmHg DILUTED TO A TOTAL PRESSURE OF ABOUT 1 ATMOSPHERE WITH NITROGEN); DOW KBr FOREPRISM; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution
• GAS (VAPOR AT 100 C, N2 ADDED, TOTAL PRESSURE ABOUT 1 ATM.); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm^-1 resolution
• SOLUTION (10% CCl4 FOR 3800-1340, 10% CS2 FOR 1340-420); DOW KBr FOREPRISM-GRATING $$SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550 CM^-1 HAS BEEN SUBTRACTED; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm^-1 resolution
• SOLUTION (10% IN CCl4 FOR 3800-1335 CM^-1, 10% IN CS2 FOR 1335-420 CM^-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

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

• gas; HP-GC/MS/IRD

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

References

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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]

Aim, 1994
Aim, Karel, A modified ebulliometric method for high-boiling substances: vapour pressures of 2-chlorobenzonitrile and 4-chlorobenzonitrile at temperatures from 380 K to 490 K, The Journal of Chemical Thermodynamics, 1994, 26, 9, 977-986, https://doi.org/10.1006/jcht.1994.1115 . [all data]

Buchs, 1970
Buchs, A., Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues, Helv. Chim. Acta, 1970, 53, 2026. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry-IV. The [M - Cl] reaction in substituted chlorobenzenes and the question of molecular ion isomerization, Org. Mass Spectrom., 1970, 3, 639. [all data]

Notes

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  AE	Appearance energy
  Tboil	Boiling point
  ΔvapH	Enthalpy of vaporization

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