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Merck
CN

13520

S-Benzylisothiourea hydrochloride

purum, ≥98.0% (AT)

Synonym(s):

S-Benzylthiuronium chloride

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About This Item

Linear Formula:
NH2C(SCH2C6H5)=NH · HCl
CAS Number:
538-28-3
Molecular Weight:
202.70
EC Number:
208-688-6
UNSPSC Code:
12352100
PubChem Substance ID:
329750206
Beilstein/REAXYS Number:
3656719
MDL number:
MFCD00012583

Key Documents

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Product Name

S-Benzylisothiourea hydrochloride, purum, ≥98.0% (AT)

grade

purum

InChI key

WJAASTDRAAMYNK-UHFFFAOYSA-N

InChI

1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H

SMILES string

Cl.NC(=N)SCc1ccccc1

assay

≥98.0% (AT)

form

solid

mp

172-177 °C

solubility

ethanol: soluble 1 g/10 mL, clear, colorless to faintly greenish-yellow

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Application

S-Benzylisothiourea hydrochloride was used to study the preparation, physical properties and supramolecular crystal structure of the ionic compound bis-(S-Benzylthiuronium)chloranilate.

General description

S-Benzylisothiourea reacts with ethyl-γ-bromoacetoacetate to yield 2-benzylthio-4-benzylthio-methyl-6-hydroxypyrimidine.

pictograms

Skull and crossbones
GHS06

signalword

Danger

hcodes

H300

Hazard Classifications

Acute Tox. 2 Oral

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Regulatory Information

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Certificates of Analysis (COA)

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The Reaction of Ethyl α-and γ-Bromoacetoacetates with S-Alkylisothioureas.
Dodson RM, et al.
Journal of the American Chemical Society, 72(7), 3281-3282 (1950)
Bis-(S-benzylthiuronium) chloranilate supramolecular crystal structure: Preparation and characterization.
Stergiou DV, et al.
Chemistry of Materials, 17(6), 1307-1312 (2005)

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