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Merck
CN

89983

Benzyl isothiocyanate

analytical standard

Synonym(s):

Benzyl mustard oil, Isothiocyanotaomethylbenzene

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About This Item

Linear Formula:
C6H5CH2NCS
CAS Number:
622-78-6
Molecular Weight:
149.21
UNSPSC Code:
85151701
NACRES:
NA.24
PubChem Substance ID:
329769572
EC Number:
210-753-9
Beilstein/REAXYS Number:
386135
MDL number:
MFCD00004819

Key Documents

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InChI key

MDKCFLQDBWCQCV-UHFFFAOYSA-N

InChI

1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

SMILES string

S=C=NCc1ccccc1

grade

analytical standard

assay

≥98.5% (GC)

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

impurities

≤0.5% water

refractive index

n20/D 1.601 (lit.), n20/D 1.602-1.605

bp

242-243 °C (lit.)

density

1.125 g/mL at 25 °C (lit.)

application(s)

cleaning products
cosmetics
flavors and fragrances
food and beverages
personal care

format

neat

Quality Level

100

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Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

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

10 - Combustible liquids

wgk

WGK 3

flash_point_f

222.8 °F

flash_point_c

106 °C

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Certificates of Analysis (COA)

Lot/Batch Number
BCCD0921
BCBW8339
BCBS2648V

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Valentina Citi et al.
Phytotherapy research : PTR, 33(3), 845-855 (2019-01-12)
Plants of the Brassicaceae family are well-known for containing the glucosinolate myrosinase system, which is able to release isothiocyanates after plant biotic and abiotic lesions. Erucin (ERU; 1-isothiocyanato-4-(methylthio)-butane), an isothiocyanate particularly abundant in arugula (Eruca sativa Mill., Eruca vesicaria L.
Minhee Kim et al.
Molecular carcinogenesis, 54(1), 72-82 (2014-04-15)
We previously reported that a high-fat diet (HFD) and M2-macrophages induce changes in tumor microenvironments and stimulate tumor growth and metastasis of 4T1 mammary cancer cells in BALB/c mice. In this study, we attempted to determine whether benzyl isothiocyanate (BITC)
Sarah E Mathis et al.
PloS one, 9(8), e105710-e105710 (2014-08-22)
Administration of ineffective anticancer therapy is associated with unnecessary toxicity and development of resistant clones. Cancer stem-like cells (CSLCs) resist chemotherapy, thereby causing relapse of the disease. Thus, development of a test that identifies the most effective chemotherapy management offers

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