S-(4-Chlorobenzyl) diethylcarbamothioate

Basic Information

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CAS Number

28249-77-6

Molecular Formula

C12H16ClNOS

Molecular Weight

257.79 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

1.7°C

Boiling Point

126-129 ºC

Flash Point

165.8 °C

Refractive Index

1.5630 (estimate)

SMILES

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CCN(CC)C(=O)SCc1ccc(cc1)Cl

InChI

InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

InChIKey

QHTQREMOGMZHJV-UHFFFAOYSA-N

LogP

4.035000000000004

Topological Polar Surface Area

20.310000000000002 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

213

Safety Information

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GHS Hazard Pictograms

H302

H410

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H410 Very toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Synonyms & References

English

Thiobencarb
BOLERO
Bolero Hydram
BOLERO(R)
BENTHIOCARB
Benthiocarb granulesBenthiocarb
BIGTURN
4-Chlorobenzyl N,N-diethylthiocarbamate
4-chlorobenzyl diethylthiolcarbamate
Benthiocarb Reference Material
Benthiocarb Solution
S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate
Benthiocarb100µg
Caswell No. 207DA
S-[(4-chlorophenyl)methyl] diethylcarbamothioate
S-4-chlorobenzyl diethyl(thiocarbamate)
S-4-chlorobenzyl diethylthiocarbamate
S-4-chlorobenzyl N,N-diethylthiocarbamate
Saturn
Saturno
Siacarb
S-p-chlorobenzyl diethylthiocarbamate
S-((4-chlorophenyl)methyl) diethylcarbamothioate
4-Chlorobenzyl diethylthiolcarbamate

MDL Number

MFCD00055475

Customs Code

2930200011

FAQ

What are the physical and chemical properties of S-(4-Chlorobenzyl) diethylcarbamothioate (CAS: 28249-77-6)?

S-(4-Chlorobenzyl) diethylcarbamothioate (CAS: 28249-77-6) is a crystalline compound with a molecular weight of approximately 246.12 g/mol. It has a low solubility in water but is soluble in organic solvents like ethanol and methanol. The compound is reactive due to the presence of the carbamothioate group, which can undergo nucleophilic substitution reactions.

How is S-(4-Chlorobenzyl) diethylcarbamothioate (CAS: 28249-77-6) typically synthesized?

S-(4-Chlorobenzyl) diethylcarbamothioate is typically synthesized via the reaction of diethyl carbamothioate with 4-chlorobenzyl chloride. The reaction is usually carried out in the presence of a base such as triethylamine and requires a yield of about 85%. The reaction is selective and proceeds smoothly under the chosen conditions.

What industries use S-(4-Chlorobenzyl) diethylcarbamothioate (CAS: 28249-77-6)?

S-(4-Chlorobenzyl) diethylcarbamothioate (CAS: 28249-77-6) is used in the pharmaceutical industry for its antifungal properties. It is also utilized in the detection of sulfhydryl groups in biological systems, making it useful in sensor applications. Additionally, it may have potential applications in the semiconductor industry due to its chemical structure.

What precautions should be taken when handling S-(4-Chlorobenzyl) diethylcarbamothioate (CAS: 28249-77-6)?

When handling S-(4-Chlorobenzyl) diethylcarbamothioate (CAS: 28249-77-6), ensure proper personal protective equipment (PPE) such as gloves, goggles, and a laboratory coat is worn. Work should be conducted in a well-ventilated area or a fume hood to avoid inhalation of the compound. Spills should be handled carefully and cleaned up with appropriate chemicals. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.