Benzene, 1-bromo-4-(1,1-dimethylethyl)-

• Formula: C₁₀H₁₃Br
• Molecular weight: 213.114
• IUPAC Standard InChI: InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3 Copy

  
• IUPAC Standard InChIKey: XHCAGOVGSDHHNP-UHFFFAOYSA-N Copy
• CAS Registry Number: 3972-65-4
• 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: Benzene, 1-bromo-4-tert-butyl-; p-Bromo-tert-butylbenzene; 1-Bromo-4-t-butylbenzene; 1-Bromo-4-tert-butylbenzene; 4-Bromo-tert-butylbenzene; p-tert-Butylbromobenzene; 1-tert-Butyl-4-Bromobenzene; 4-tert-Butylbromobenzene; 4-tert-Butyl-1-bromobenzene; 4-tert-Butylphenyl Bromide; 4-t-Butylbromobenzene; 4-Bromo-t-butylbenzene; p-Bromo-t-butylbenzene; 1-Bromo-4-(1,1-dimethylethyl)benzene; NSC 43038
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• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Mass spectrum (electron ionization)
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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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein

Reduced pressure boiling point

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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

Appearance energy determinations

References

Go To: Top, Phase change data, Gas phase ion energetics data, Notes

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

Benkeser, Crimmins, et al., 1968
Benkeser, R.A.; Crimmins, T.F.; Tong, W.H., Factors Governing Orientation in Metalation Reactions IV. The Role of Alkoxide in Metalation Reactions Involving Organosodium Compounds, J. Am. Chem. Soc., 1968, 90, 4366-70. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Orlov, Misharev, et al., 1986
Orlov, V.; Misharev, A.; Takhistox, V., Determination of the enthalpy of formation of para-substituted α,α-dimethyl cations in the gas phase, Izv. Akad. Nauk SSSR Ser. Khim., 1986, 9, 2006. [all data]

Baidin, Misharev, et al., 1985
Baidin, V.N.; Misharev, A.D.; Takhistov, V.V., Effect of alkyl substituents on the ionization potentials of halogenobenzenes, Zh. Org. Khim., 1985, 21, 817. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Tboil	Boiling point

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