- Formula: C7H4F3NO2
- Molecular weight: 191.1074
- IUPAC Standard InChI:
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- IUPAC Standard InChIKey: XKYLCLMYQDFGKO-UHFFFAOYSA-N
- CAS Registry Number: 402-54-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: 4-Nitrobenzotrifluoride; p-Nitrobenzotrifluoride; Benzene, 1-nitro-4-(trifluoromethyl)-; Toluene, 4-nitro-«alpha»,«alpha»,«alpha»-trifluoro-; p-Nitro(trifluoromethyl)benzene; 4-(Trifluoromethyl)nitrobenzene; 1-Nitro-4-(trifluoromethyl)benzene; 4-Nitro-alpha,alpha,alpha-trifluorotoluene; NSC 159121
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Phase change data
Go To: Top, Reaction thermochemistry 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 by: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
|Tboil (K)||Pressure (atm)||Reference|
|354. - 355.||0.013||PCR Inc., 1990|
Reaction thermochemistry data
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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+ = ( )
By formula: Br- + C7H4F3NO2 = (Br- C7H4F3NO2)
|rH°||16.4 ± 1.8||kcal/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B,M|
|rS°||22.||cal/mol*K||N/A||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
|rG°||7.0 ± 1.0||kcal/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B|
Free energy of reaction
|rG° (kcal/mol)||T (K)||Method||Reference||Comment|
|7.0||423.||PHPMS||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Reaction thermochemistry data, References, Notes
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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|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-7530|
|NIST MS number||237947|
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Notes
PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]
Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References
- Symbols used in this document:
T Temperature Tboil Boiling point rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions rS° Entropy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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