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4-Mercaptobenzoic acid, S-ethoxycarbonyl-

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4-Mercaptobenzoic acid, S-ethoxycarbonyl-
SpectraBase Compound ID DC6a3h8787x
InChI InChI=1S/C10H10O4S/c1-2-14-10(13)15-8-5-3-7(4-6-8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
InChIKey JVYLROPUFZMDGF-UHFFFAOYSA-N
Mol Weight 226.25 g/mol
Molecular Formula C10H10O4S
Exact Mass 226.02998 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2zwpYeaiC4T
Name 4-Mercaptobenzoic acid, S-ethoxycarbonyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.029979972 u
Formula C10H10O4S
InChI InChI=1S/C10H10O4S/c1-2-14-10(13)15-8-5-3-7(4-6-8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
InChIKey JVYLROPUFZMDGF-UHFFFAOYSA-N
Molecular Weight 226.246 g/mol
SMILES C1=CC(=CC=C1C(=O)O)SC(OCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.941487