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252492

Benzyl isothiocyanate

98%

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:
12352100
NACRES:
NA.22
PubChem Substance ID:
24855213
EC Number:
210-753-9
Beilstein/REAXYS Number:
386135
MDL number:
MFCD00004819
Assay:
98%
Form:
liquid
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Quality Level

200

assay

98%

form

liquid

refractive index

n20/D 1.601 (lit.)

bp

242-243 °C (lit.)

density

1.125 g/mL at 25 °C (lit.)

functional group

amine, isothiocyanate, phenyl

storage temp.

2-8°C

SMILES string

S=C=NCc1ccccc1

InChI

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

InChI key

MDKCFLQDBWCQCV-UHFFFAOYSA-N

General description

Benzyl isothiocyanate is a naturally-occurring constituent of cruciferous vegetables. It has antibacterial properties and its metabolism in man has been investigated. It inhibits chemically induced cancer in animal models.

Application

Benzyl isothiocyanate can be used as a reactant to synthesize:
  • N

  • -benzylthioureas by reacting with various amines.
  • N-benzyl-O-alkyl carbamates by treating with long-chain alcohols.
  • 3-mercapto-1,2,4-triazole building block by reacting with formylhydrazine via acyl thiosemicarbazide intermediate formation.
  • S-(N-benzylthiocarbamoyl)-L-glutathione and S-(N-benzylthiocarbamoyl)-L-cysteine.

Benzyl isothiocyanate has been used in the preparation of S-(N-benzylthiocarbamoyl)-L-glutathione and S-(N-benzylthiocarbamoyl)-L-cysteine.

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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

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
STBK3105
STBH0563
STBG3986V
STBF4091V
STBD0644V

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G Brüsewitz et al.
The Biochemical journal, 162(1), 99-107 (1977-01-15)
1. The corresponding cysteine conjugate was formed when the GSH (reduced glutathione) or cysteinylglycine conjugates of benzyl isothiocyanate were incubated with rat liver or kidney homogenates. When the cysteine conjugate of benzyl isothiocyanate was similarly incubated in the presence of
Synthesis of 5-substituted 3-mercapto-1, 2, 4-triazoles via Suzuki-Miyaura reaction
Katkevica S, et al.
Tetrahedron Letters, 54(34), 4524-4525 (2013)
A Simple and Green Procedure for the Synthesis of N-Benzylthioureas
C de Sequeira Aguiar L, et al.
Letters in Organic Chemistry, 8(8), 540-544 (2011)
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Global Trade Item Number

SKUGTIN
252492-25G04061825969961
252492-5G04061825969978