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Merck
CN

68488

Phenethyl isothiocyanate

analytical standard

Synonym(s):

PEITC, 2-Phenylethyl isothiocyanate

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About This Item

Linear Formula:
C6H5CH2CH2NCS
CAS Number:
2257-09-2
Molecular Weight:
163.24
UNSPSC Code:
85151701
NACRES:
NA.24
PubChem Substance ID:
329760932
EC Number:
218-855-5
Beilstein/REAXYS Number:
2084162
MDL number:
MFCD00004821

Key Documents

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InChI

1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChI key

IZJDOKYDEWTZSO-UHFFFAOYSA-N

SMILES string

S=C=NCCc1ccccc1

grade

analytical standard

assay

≥98.5% (GC)

shelf life

limited shelf life, expiry date on the label

refractive index

n20/D 1.5888 (lit.), n20/D 1.589-1.591

bp

139-140 °C/11 mmHg (lit.)

density

1.094 g/mL at 25 °C (lit.)

format

neat

storage temp.

2-8°C

Quality Level

100

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General description

Phenethyl isothiocyanate, an organic isothiocyanate, is a cruciferous vegetable ingredient present as a glucosinolate in cabbage, turnips, radishes, etc. It is a well-known chemopreventive agent reported to be effective against cancers affecting the lung, breast, pancreas, prostate and so on.

Application

Phenethyl isothiocyanate may be used as an analytical standard for the determination of the analyte in biological samples and vegetable extracts by various chromatography techniques.

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
BCCG4579
BCCC5369
BCBW8277
BCBW1625
BCBS0265V

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A Negrusz et al.
Journal of chromatography. B, Biomedical sciences and applications, 718(1), 193-198 (1998-12-01)
Phenethyl isothiocyanate is unstable in aqueous media and at low pH, and rapidly degrades to phenethylamine. Concentrations of phenethylamine, a phenethyl isothiocyanate marker, in dog plasma, were determined utilizing solid-phase extraction and gas chromatography-mass spectrometry with chemical ionization using acetone
Yan Ji et al.
Analytical biochemistry, 323(1), 39-47 (2003-11-19)
Phenethyl isothiocyanate (PEITC) is a dietary compound present in cruciferous vegetables that has cancer-preventive properties. Our objective was to develop and validate a novel liquid chromatography-tandem mass spectrometry procedure to analyze PEITC concentrations in human plasma and urine. Following hexane
Stefan Tyroller et al.
Toxicology, 215(3), 245-253 (2005-08-25)
N'-Nitrosonornicotine (NNN) was the first tobacco-specific nitrosamine (TSNA) identified as carcinogen in tobacco smoke, but no data exist on in vivo interactions between NNN and other tobacco alkaloids, TSNA or phenethyl isothiocyanate (PEITC) which have been demonstrated in various studies
L Liebes et al.
Analytical biochemistry, 291(2), 279-289 (2001-06-13)
Dietary and pharmacologic isothiocyanates (ITCs) may play a role in reducing the risk of certain cancers. The quantification of ITCs in humans is important both for epidemiological and pharmacokinetic studies. We describe a modification of an HPLC-based assay of urinary
Lijiang Song et al.
Analytical biochemistry, 347(2), 234-243 (2005-11-18)
Dietary glucosinolates are under intensive investigation as precursors of cancer-preventive isothiocyanates. Quantitation of the dose and bioavailability of glucosinolates and isothiocyanates requires a comprehensive analysis of the major dietary glucosinolates, isothiocyanates, and related metabolites. We report a liquid chromatography with

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