Benzene, 1-bromo-4-nitro-
- Formula: C6H4BrNO2
- Molecular weight: 202.005
- IUPAC Standard InChIKey: ZDFBKZUDCQQKAC-UHFFFAOYSA-N
- CAS Registry Number: 586-78-7
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: p-Bromonitrobenzene; p-Nitrobromobenzene; 1-Bromo-4-nitrobenzene; 4-Bromonitrobenzene; 4-Nitrobromobenzene
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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:
BS - Robert L. Brown and Stephen E. Stein
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 | 529.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 397. | K | N/A | Timmermans, 1935 | Uncertainty assigned by TRC = 205. K; TRC |
Tfus | 398. | K | N/A | Buechner, 1906 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 20.7 ± 0.1 | kcal/mol | ME | Ribeiro da Silva, Lobo Ferreira, et al., 2010 | Based on data from 289. to 309. K.; AC |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
20.7 ± 0.1 | 299. | ME | Ribeiro da Silva, Lobo Ferreira, et al., 2010 | Based on data from 289. to 309. K.; AC |
21.1 | 303. | ME | Stephenson and Malanowski, 1987 | Based on data from 293. to 303. K. See also Swan and Mack, 1925.; AC |
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:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
1.29 ± 0.10 | IMRE | Chowdhury, Heinis, et al., 1986 | ΔGea(423 K) = -29.0 kcal/mol; ΔSea (estimated) = -2.0 eu.; B |
<1.340 ± 0.050 | PD | Mock and Grimsrud, 1989 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.8 ± 0.1 | EI | Brown, 1970 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H4Br+ | 12.2 ± 0.1 | NO2 | EI | Brown, 1970 | RDSH |
C6H4OBr+ | 10.6 ± 0.1 | NO | EI | Brown, 1970 | RDSH |
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-NW-8782 |
NIST MS number | 229160 |
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.
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]
Timmermans, 1935
Timmermans, J.,
Researches in Stoichiometry. I. The Heat of Fusion of Organic Compounds.,
Bull. Soc. Chim. Belg., 1935, 44, 17-40. [all data]
Buechner, 1906
Buechner, E.H.,
Z. Phys. Chem., Stoechiom. Verwandtschaftsl., 1906, 54, 665. [all data]
Ribeiro da Silva, Lobo Ferreira, et al., 2010
Ribeiro da Silva, Manuel A.V.; Lobo Ferreira, Ana I.M.C.; Santos, Ana Filipa L.O.M.; Rocha, Inês M.,
Thermochemical study of the monobromonitrobenzene isomers,
The Journal of Chemical Thermodynamics, 2010, 42, 2, 169-176, https://doi.org/10.1016/j.jct.2009.06.008
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Swan and Mack, 1925
Swan, Thomas H.; Mack, Edward,
VAPOR PRESSURES OF ORGANIC CRYSTALS BY AN EFFUSION METHOD,
J. Am. Chem. Soc., 1925, 47, 8, 2112-2116, https://doi.org/10.1021/ja01685a005
. [all data]
Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P.,
Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-,
J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037
. [all data]
Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P.,
Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure,
J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020
. [all data]
Brown, 1970
Brown, P.,
Kinetic studies in mass spectrometry. IX. Competing [M-NO2] and [M-NO] reactions in substituted nitrobenzenes. Approximate activation energies from ionization and appearance potentials,
Org. Mass Spectrom., 1970, 4, 533. [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 EA Electron affinity Tboil Boiling point Tfus Fusion (melting) point ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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