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2-Chloro-2-(4-methoxyphenyl)-ethyl-isothiocyanate

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

2-Chloro-2-(4-methoxyphenyl)-ethyl-isothiocyanate
SpectraBase Compound ID g5HEjroXJl
InChI InChI=1S/C10H10ClNOS/c1-13-9-4-2-8(3-5-9)10(11)6-12-7-14/h2-5,10H,6H2,1H3
InChIKey PZLKGOTXRVOKRY-UHFFFAOYSA-N
Mol Weight 227.71 g/mol
Molecular Formula C10H10ClNOS
Exact Mass 227.017163 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IKAYSijEcVB
Name 2-Chloro-2-(4-methoxyphenyl)-ethyl-isothiocyanate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 227.017162819 u
Formula C10H10ClNOS
InChI InChI=1S/C10H10ClNOS/c1-13-9-4-2-8(3-5-9)10(11)6-12-7-14/h2-5,10H,6H2,1H3
InChIKey PZLKGOTXRVOKRY-UHFFFAOYSA-N
Molecular Weight 227.709 g/mol
SMILES C(Cl)(CN=C=S)C1=CC=C(C=C1)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.93619