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4-Nitrobenzoic acid, 2,2,2-trifluoroethyl ester

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4-Nitrobenzoic acid, 2,2,2-trifluoroethyl ester
SpectraBase Compound ID KEujbw01lZp
InChI InChI=1S/C9H6F3NO4/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
InChIKey XMXFNWXVLHFIRB-UHFFFAOYSA-N
Mol Weight 249.15 g/mol
Molecular Formula C9H6F3NO4
Exact Mass 249.024892 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3caNsDkaKIP
Name 4-Nitrobenzoic acid, 2,2,2-trifluoroethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 249.024892162 u
Formula C9H6F3NO4
InChI InChI=1S/C9H6F3NO4/c10-9(11,12)5-17-8(14)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2
InChIKey XMXFNWXVLHFIRB-UHFFFAOYSA-N
Molecular Weight 249.145 g/mol
SMILES C1(=CC=C(C(=O)OCC(F)(F)F)C=C1)N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.975582