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Isothiocyanic acid, benzyl ester

View entire compound with spectra: 6 NMR, 9 FTIR, 1 Raman, and 13 MS (GC)

Isothiocyanic acid, benzyl ester
SpectraBase Compound ID 9jITZM8HycG
InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N
Mol Weight 149.21 g/mol
Molecular Formula C8H7NS
Exact Mass 149.02992 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 20Ba12cvFZX
Name Benzyl isothiocyanate
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 252492
CAS Registry Number 622-78-6
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C8H7NS
InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N
Observed nucleus 1H
Purity 98%
Solvent CDCl3
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms Benzyl mustard oil Isothiocyanotaomethylbenzene
Wiley ID SIAL_1HNMR_004331