Benzonitrile, 4-bromo-

• Formula: C₇H₄BrN
• Molecular weight: 182.017
• IUPAC Standard InChI: InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H Copy

  
• IUPAC Standard InChIKey: HQSCPPCMBMFJJN-UHFFFAOYSA-N Copy
• CAS Registry Number: 623-00-7
• 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-bromo-; p-Bromobenzonitrile; 1-Bromo-4-cyanobenzene; 4-Bromobenzonitrile; p-Bromophenyl cyanide; 4-Bromobenzoic acid nitrile
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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)
• 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 compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₇H₄BrN⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (5% IN CCl4 FOR 3800-1330, 5% IN CS2 FOR 1330-400 CM^-1); BECKMAN IR-9 (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

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.

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]

Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W., Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives, J. Chem. Soc. B, 1968, 22. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy

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