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Merck
CN

13520

Sigma-Aldrich

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
Beilstein:
3656719
EC Number:
208-688-6
MDL number:
MFCD00012583
UNSPSC Code:
12352100
PubChem Substance ID:
329750206

Key Documents

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grade

purum

Assay

≥98.0% (AT)

form

solid

mp

172-177 °C

solubility

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

SMILES string

Cl.NC(=N)SCc1ccccc1

InChI

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

InChI key

WJAASTDRAAMYNK-UHFFFAOYSA-N

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General description

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

Application

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

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H300

Precautionary Statements

P264 - P301 + P310

Hazard Classifications

Acute Tox. 2 Oral

Storage Class Code

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

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Bis-(S-benzylthiuronium) chloranilate supramolecular crystal structure: Preparation and characterization.
Stergiou DV, et al.
Chemistry of Materials, 17(6), 1307-1312 (2005)
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)

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