Phenethyl isothiocyanate

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Systematic / IUPAC Name: 2-Isothiocyanatoethylbenzene

ID: Reference3206

Other Names: β-Phenethyl isothiocyanate;
β-Phenylethyl isothiocyanate;
(2-Isothiocyanatoethyl)benzene;
1-(2-Isothiocyanatoethyl)benzene;
2-Phenylethanisothiocyanate ; more

Formula: C9H9NS

Class: Endogenous Metabolites Excipients/Additives/Colorants

Spectral Data

Phenethyl isothiocyanate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 117
Tandem Spectra MS1, MS2
Ionization Methods APCI
Analyzers FT
Last Modification 10/29/2015 3:41:05 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI Key IZJDOKYDEWTZSO-UHFFFAOYSA-N
Canonical SMILES C1=CC=C(C=C1)CCN=C=S
CAS 2257092
Splash
Other Names β-Phenethyl isothiocyanate;
β-Phenylethyl isothiocyanate;
(2-Isothiocyanatoethyl)benzene;
1-(2-Isothiocyanatoethyl)benzene;
2-Phenylethanisothiocyanate;
2-Phenylethyl isothiocyanate;
Benzene, (2-isothiocyanatoethyl)-;
Isothiocyanic acid β-phenylethyl ester;
Isothiocyanic acid, phenethyl ester;
Phenylethyl mustard oil;
PEITC

In Other Databases

HMDb HMDB38445
ChEBI CHEBI:351346
ChemIDPlus 002257092
ChemSpider 15870
PubChem 16741
Wikipedia Phenethyl_isothiocyanate