Benzene, bromo-

• Formula: C₆H₅Br
• Molecular weight: 157.008
• IUPAC Standard InChI: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H Copy

  
• IUPAC Standard InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N Copy
• CAS Registry Number: 108-86-1
• 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: Bromobenzene; Monobromobenzene; Phenyl bromide; 1-Bromobenzene; NCI-C55492; UN 2514
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • Ion clustering data
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Henry's Law data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
  • X-ray Photoelectron Spectroscopy Database, version 5.0
• Options:
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Reaction thermochemistry 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C₆H₄Br^- +  =

By formula: C₆H₄Br^- + H⁺ = C₆H₅Br

C₆H₇N⁺ +  = (C₆H₇N⁺ • )

By formula: C₆H₇N⁺ + C₆H₅Br = (C₆H₇N⁺ • C₆H₅Br)

Bond type: Charge transfer bond (positive ion)

Free energy of reaction

C₆H₄Br^- +  =

By formula: C₆H₄Br^- + H⁺ = C₆H₅Br

C₆H₄Br^- +  =

By formula: C₆H₄Br^- + H⁺ = C₆H₅Br

 +  = C₈H₉Br + 

By formula: C₈H₁₀ + C₆H₅Br = C₈H₉Br + C₆H₆

2 +  =  + 2

By formula: 2C₆H₅Br + Br₂Hg = C₁₂H₁₀Hg + 2Br₂

 +  = ( • )

By formula: Cl^- + C₆H₅Br = (Cl^- • C₆H₅Br)

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
L - Sharon G. Lias

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

View reactions leading to C₆H₅Br⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₆H₄Br^- +  =

By formula: C₆H₄Br^- + H⁺ = C₆H₅Br

C₆H₄Br^- +  =

By formula: C₆H₄Br^- + H⁺ = C₆H₅Br

C₆H₄Br^- +  =

By formula: C₆H₄Br^- + H⁺ = C₆H₅Br

Ion clustering 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C₆H₇N⁺ +  = (C₆H₇N⁺ • )

By formula: C₆H₇N⁺ + C₆H₅Br = (C₆H₇N⁺ • C₆H₅Br)

Bond type: Charge transfer bond (positive ion)

Free energy of reaction

 +  = ( • )

By formula: Cl^- + C₆H₅Br = (Cl^- • C₆H₅Br)

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, isothermal

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, polar column, temperature ramp

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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Normal alkane RI, polar column, custom temperature program

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Lee's RI, non-polar column, temperature ramp

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References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, Notes

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

Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R., Determination of the gas-phase acidities of halogen-substituted aromatic compounds using the silane-cleavage method, J. Mass Spectrom., 1995, 30, 1, 17, https://doi.org/10.1002/jms.1190300105 . [all data]

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Linnert, H.V.; Riveros, J.M., Benzyne-related mechanisms in the gas phase ion molecule reactions of haloarenes, Int. J. Mass Spectrom. Ion Proc., 1994, 140, 1, 163, https://doi.org/10.1016/0168-1176(94)04079-6 . [all data]

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Merdzhanov, V.R.; Alenin, V.I.; Nesterova, T.N.; Rozhnov, A.M., Study of equilibrium transformation of ethylbromobenzenes, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1982, 25, 1047-1049. [all data]

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Chernick, C.L.; Skinner, H.A.; Wadso, I., Thermochemistry of metallic alkyls. Part 7.-The heat of formation of mercury diphenyl, and of mercury phenyl chloride, Trans. Faraday Soc., 1956, 52, 1088-1093. [all data]

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French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl^-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl^- = RHCl^-, Can. J. Chem., 1982, 60, 1907. [all data]

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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]

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Fujisawa, S.; Ohno, K.; Masuda, S.; Harada, Y., Penning ionization electron spectroscopy of monohalogenobenzenes: C₆H₅F, C₆H₅Cl, C₆H₅Br, and C₆H₅I, J. Am. Chem. Soc., 1986, 108, 6505. [all data]

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Von Niessen, W.; Asbrink, L.; Bieri, G., 30.4 nm He(II) Photoelectron spectra of organic molecules. Part VI. Halogeno-compounds (C,H,X: X = Cl, Br, I), J. Electron Spectrosc. Relat. Phenom., 1982, 26, 173. [all data]

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Mohraz, M.; Maier, J.P.; Heilbronner, E., He(I α) and He(Iα) photoelectron spectra of fluorinated chloro- and bromobenzenes, J. Electron Spectrosc. Relat. Phenom., 1980, 19, 429. [all data]

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Baer, T.; Tsai, B.P.; Smith, D.; Murray, P.T., Absolute unimolecular decay rates of energy selected metastable halobenzene ions, J. Chem. Phys., 1976, 64, 2460. [all data]

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Sergeev, Yu.L.; Akopyan, M.E.; Vilesov, F.I.; Kleimenov, V.I., Photoionization processes in phenyl halides, Opt. i Spektroskopiya, 1970, 29, 119, In original 63. [all data]

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Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D., Online acquisition of ionization efficiency data, Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 241. [all data]

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Momigny, J.; Goffart, C.; D'Or, L., Photoionization studies by total ionization measurements. I. Benzene and its monohalogeno derivatives, Intern. J. Mass Spectrom. Ion Phys., 1968, 1, 53. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H., Photoelectron spectra of acenes. Electronic structure and substituent effects, Pure Appl. Chem., 1983, 55, 289. [all data]

Potts, Lyus, et al., 1980
Potts, A.W.; Lyus, M.L.; Lee, E.P.F.; Fattahallah, G.H., High resolution ultraviolet photoelectron spectra of C₆H₅X and p-C₆H₄X₂ where X = Cl, Br or I, J. Chem. Soc. Faraday Trans. 2, 1980, 76, 556. [all data]

Sell and Kupperman, 1978
Sell, J.A.; Kupperman, A., Angular distributions in the photoelectron spectra of benzene and its monohalogenated derivatives, Chem. Phys., 1978, 33, 367. [all data]

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Cvitas, T.; Klasinc, L., Photoelectron spectra of bromobenzenes, Croat. Chem. Acta., 1977, 50, 291. [all data]

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Streets, D.G.; Ceasar, G.P., Inductive mesomeric effects on the π orbitals of halobenzenes, Mol. Phys., 1973, 26, 1037. [all data]

Momigny, 1959
Momigny, J., Determination et discussion des potentials d'apparition d'ions fragmentaires dans le benzene et ses derives monohalogenes, Bull. Soc. Roy. Sci. Liege, 1959, 28, 251. [all data]

Malinovich, Arakawa, et al., 1985
Malinovich, Y.; Arakawa, R.; Haase, G.; Lifshitz, C., Time-dependent mass spectra and breakdown graphs. VI. Slow unimolecular dissociation of bromobenzene ions at near threshold energies, J. Phys. Chem., 1985, 89, 2253. [all data]

Dunbar and Honovich, 1984
Dunbar, R.C.; Honovich, J.P., Threshold ion photodissociation. Bromobenzene and iodobenzene ions, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 25. [all data]

Burgers and Holmes, 1984
Burgers, P.C.; Holmes, J.L., Fragmentation rate constants and appearance energies for reactions having a large kinetic shift and the energy partitioning in their metastable decomposition, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 15. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Rosenstock, Stockbauer, et al., 1980
Rosenstock, H.M.; Stockbauer, R.; Parr, A.C., Photoelectron-photoion coincidence study of the bromobenzene ion, J. Chem. Phys., 1980, 73, 773. [all data]

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Johnstone, R.A.W.; Mellon, F.A., Electron-impact ionization and appearance potentials, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209. [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]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Gerbino, Garbarino, et al., 1996
Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 1996, 86, 63-75. [all data]

Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0 . [all data]

Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

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Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [all data]

Evans and Haken, 1987
Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 1987, 389, 240-244, https://doi.org/10.1016/S0021-9673(01)94428-0 . [all data]

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Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 1986, 361, 57-61, https://doi.org/10.1016/S0021-9673(01)86893-X . [all data]

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Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 1985, 330, 79-85, https://doi.org/10.1016/S0021-9673(01)81964-6 . [all data]

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Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]

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Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

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Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

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Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012 . [all data]

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Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 1995, 699, 1-2, 161-171, https://doi.org/10.1016/0021-9673(95)00024-H . [all data]

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Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

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Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 1997, 45, 1, 414-427, https://doi.org/10.1007/BF02505594 . [all data]

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Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 1995, 11, 75-79. [all data]

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Vezzani, S.; Moretti, P.; Castello, G., Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times, J. Chromatogr. A, 1994, 677, 2, 331-343, https://doi.org/10.1016/0021-9673(94)80161-4 . [all data]

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Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

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Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 2005, 7, 5, 500-508, https://doi.org/10.1039/b411645c . [all data]

Notes

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, References

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  T	Temperature
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions

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