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6-Chloro-3-methoxycarbonyl-2H-benzoxazol-2-thione

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

6-Chloro-3-methoxycarbonyl-2H-benzoxazol-2-thione
SpectraBase Compound ID 7EmVeT7Zz7E
InChI InChI=1S/C9H6ClNO3S/c1-13-8(12)11-6-3-2-5(10)4-7(6)14-9(11)15/h2-4H,1H3
InChIKey IKWIGBHXGMUPCB-UHFFFAOYSA-N
Mol Weight 243.66 g/mol
Molecular Formula C9H6ClNO3S
Exact Mass 242.975692 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID dxZB2jVAiL
Name 6-Chloro-3-methoxycarbonyl-2H-benzoxazol-2-thione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.975691928 u
Formula C9H6ClNO3S
InChI InChI=1S/C9H6ClNO3S/c1-13-8(12)11-6-3-2-5(10)4-7(6)14-9(11)15/h2-4H,1H3
InChIKey IKWIGBHXGMUPCB-UHFFFAOYSA-N
Molecular Weight 243.664 g/mol
SMILES c1(ccc2c(c1)OC(N2C(=O)OC)=S)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.856593