Benzenamine, 4-bromo-
- Formula: C6H6BrN
- Molecular weight: 172.023
- IUPAC Standard InChI: InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
- IUPAC Standard InChIKey: WDFQBORIUYODSI-UHFFFAOYSA-N
- CAS Registry Number: 106-40-1
- 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: Aniline, p-bromo-; p-Bromoaniline; p-Bromophenylamine; 4-Bromoaniline; 4-Bromanilinu
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Phase change data
Go To: Top, 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 492.90 | K | N/A | Lecat, 1947 | Uncertainty assigned by TRC = 0.6 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 19.0 ± 0.41 | kcal/mol | C | Ribeiro da Silva, Ferreira, et al., 2006 | AC |
Enthalpy of fusion
| ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 4.003 | 336. | DSC | Ribeiro da Silva, Ferreira, et al., 2006 | AC |
| 3.193 | 336. | N/A | Khanna, Khetarpal, et al., 1983 | AC |
Gas phase ion energetics data
Go To: Top, Phase change 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H6BrN+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 7.7 ± 0.1 | CTS | Farrell and Newton, 1966 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H6N+ | 11.95 | Br | EI | Howe and Williams, 1969 |
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.
Lecat, 1947
Lecat, M.,
Orthobaric Azeotropes of Sulfides,
Bull. Cl. Sci., Acad. R. Belg., 1947, 33, 160-82. [all data]
Ribeiro da Silva, Ferreira, et al., 2006
Ribeiro da Silva, Manuel A.V.; Ferreira, Ana I.M.C.L.; Gomes, José R.B.,
Experimental and Computational Study on the Thermochemistry of Bromoanilines,
Bull. Chem. Soc. Jpn., 2006, 79, 12, 1852-1859, https://doi.org/10.1246/bcsj.79.1852
. [all data]
Khanna, Khetarpal, et al., 1983
Khanna, M.S.; Khetarpal, S.C.; Lal, K.; Bhatnagar, H.L.,
Thermodynamic studies on melting of some o-, m-, and p-halogen derivatives of aniline,
Indian J. Pure Appl. Phys., 1983, 20, 6, 503. [all data]
Farrell and Newton, 1966
Farrell, P.G.; Newton, J.,
Ionization potentials of primary aromatic amines and aza-hydrocarbons,
Tetrahedron Lett., 1966, 5517. [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
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point ΔfusH Enthalpy of fusion ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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