Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-

• Formula: C₇H₃ClF₃NO₂
• Molecular weight: 225.552
• IUPAC Standard InChI: InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H Copy

  
• IUPAC Standard InChIKey: TZGFQIXRVUHDLE-UHFFFAOYSA-N Copy
• CAS Registry Number: 121-17-5
• 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: Toluene, 4-chloro-α,α,α-trifluoro-3-nitro-; 2-Nitro-4-(trifluoromethyl)chlorobenzene; 3-Nitro-4-(chloro)trifluoromethylbenzene; 4-Chloro-α,α,α-trifluoro-3-nitrotoluene; 4-Chloro-3-nitro-1-(trifluoromethyl)benzene; 4-Chloro-3-nitrobenzotrifluoride; 4-Chloro-3-nitro-α,α,α-trifluorotoluene; 3-Nitro-4-chlorobenzotrifluoride; 2-Chloro-5-(trifluoromethyl)nitrobenzene; 4-Chloro-3-nitrobenzylidyne fluoride; Toluene, 4-chloro-3-nitro-α,α,α-trifluoro-; Benzotrifluoride, 4-chloro-3-nitro-; 3-Nitro-4-chloro-α,α,α-trifluorotoluene; UN 2307; (3-Nitro-4-chlorophenyl)trifluoromethane; 1-Chloro-4-trifluoromethyl-2-nitrobenzene; NSC 8760
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• Information on this page:
  • Condensed phase thermochemistry data
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
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Condensed phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Reduced pressure boiling point

Enthalpy of vaporization

IR Spectrum

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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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Additional Data

Mass spectrum (electron ionization)

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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

References

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

Gambaretto, Scipioni, et al., 1980
Gambaretto, G.; Scipioni, A.; Conte, L., Determination of the heats of formation and nitration of 3-nitro-4-chlorobenzotrifluoride and 3,5-dinitro-4-chlorobenzotrifluoride, Atti - Ist. Veneto Sci., Lett. Arti, Cl. Sci. Fis., Mat. Nat., 1980, 138, 189-194. [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]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [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]

Kkykj and Repas, 1973
Kkykj, J.; Repas, M., Petrochemia, 1973, 13, 179. [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  ΔcH°solid	Enthalpy of combustion of solid at standard conditions
  ΔfH°solid	Enthalpy of formation of solid at standard conditions
  ΔvapH	Enthalpy of vaporization

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