2-Nitro-α,α,α-trifluorotoluene

• Formula: C₇H₄F₃NO₂
• Molecular weight: 191.1074
• IUPAC Standard InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H Copy

  
• IUPAC Standard InChIKey: NDZJSUCUYPZXPR-UHFFFAOYSA-N Copy
• CAS Registry Number: 384-22-5
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: o-Nitrobenzotrifluoride; 2-Nitrobenzotrifluoride; Benzene, 1-nitro-2-(trifluoromethyl)-; Toluene, 2-nitro-α,α,α-trifluoro-; o-(Trifluoromethyl)nitrobenzene; Toluene, α,α,α-trifluoro-o-nitro-; 1-Nitro-2-(trifluoromethyl)benzene; α,α,α-Trifluoro-o-nitrotoluene; 2-(Trifluoromethyl)nitrobenzene; o-Nitro-α,α,α-trifluorotoluene; O-nitro-alpha,alpha,alpha-trifluorotoluene
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• Information on this page:
  • Phase change data
  • Reaction thermochemistry data
  • IR Spectrum
  • References
  • Notes
• Other data available:
  • Gas phase ion energetics data
  • Ion clustering data
  • Mass spectrum (electron ionization)
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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 by: Robert L. Brown and Stephen E. Stein

Reduced pressure boiling point

Reaction 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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Individual Reactions

 +  = ( • )

By formula: Br^- + C₇H₄F₃NO₂ = (Br^- • C₇H₄F₃NO₂)

Free energy of reaction

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-400 CM^-1); BECKMAN IR-9 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm^-1 resolution

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

• gas

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.

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]

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]

Notes

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• Symbols used in this document:
  

  T	Temperature
  Tboil	Boiling point
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions

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