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Benzeneacetic acid, 2-nitro-4-(trifluoromethyl)-

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Benzeneacetic acid, 2-nitro-4-(trifluoromethyl)-
SpectraBase Compound ID 87z9r91hs9A
InChI InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)
InChIKey DUDZAZPWJFTDPV-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 G9l0hoouFMo
Name Benzeneacetic acid, 2-nitro-4-(trifluoromethyl)-
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)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)
InChIKey DUDZAZPWJFTDPV-UHFFFAOYSA-N
Molecular Weight 249.145 g/mol
SMILES C1=C(C(CC(O)=O)=CC=C1C(F)(F)F)N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.92953