Benzene, 1-bromo-4-(1,1-dimethylethyl)-
- Formula: C10H13Br
- Molecular weight: 213.114
- IUPAC Standard InChIKey: XHCAGOVGSDHHNP-UHFFFAOYSA-N
- 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
The 3d structure may be viewed using Java or Javascript. - 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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Phase change data
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 504. | K | N/A | Benkeser, Crimmins, et al., 1968 | Uncertainty assigned by TRC = 5. K; TRC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
353.7 | 0.003 | Aldrich Chemical Company Inc., 1990 | BS |
376.2 | 0.013 | Weast and Grasselli, 1989 | BS |
Gas phase ion energetics data
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
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
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.50 ± 0.02 | EI | Orlov, Misharev, et al., 1986 | LBLHLM |
8.48 | PE | Baidin, Misharev, et al., 1985 | LBLHLM |
8.68 | PE | Baidin, Misharev, et al., 1985 | Vertical value; LBLHLM |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C9H10O+ | 9.6 ± 0.1 | CH3 | EI | Orlov, Misharev, et al., 1986 | LBLHLM |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes
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
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-IW-7587 |
NIST MS number | 237671 |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- 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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