1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate

Basic Information

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CAS Number

21564-17-0

Molecular Formula

C9H6N2S3

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Boiling Point

405.6 ℃ at 760 mmHg

Flash Point

(open cup): 66°C

Refractive Index

1.5500 (estimate)

SMILES

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N#CSCSC1=NC2=CC=CC=C2S1

InChI

InChI=1S/H3N/h1H3

InChIKey

QGZKDVFQNNGYKY-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

238

Safety Information

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Toxicity

LD50 in male, female rats (mg/kg): 752, 679 orally (Rush)

Synonyms & References

English

2-((Thiocyanatomethyl)thio)benzo[d]thiazole
TCMTB
(2-benzothiazolylthio)methyl thiocyanate
2-(thiocyanatomethylthio)benzothiazole
Busan
BUSAN 30
BUSAN 72
Busan 72A
Thiocyanic acid (2-benzothiazolylthio)methyl ester
(2-Benzothiazolylthio)Methyl Ester
1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate
2-(4-Thiocyanomethythio)Benzothiazole
Busan (TCMTB) Standard
TCMTB Solution
Tolcide 2230
(1,3-benzothiazol-2-ylthio)methyl thiocyanate
1,3-ben
2-(thiocyanatomethylthio)-1,3-benzothiazole
2-(thiocyanomethylthio)benzothiazole
2-thiocyanatomethylsulfanyl-benzothiazole
Alentisan
Benthiazole
Busan 15
Busan 71
Delsan 30
Ichiban
Sancelant TMB
Superdavloxan
thiocyanatomethylthiobenzothiazole
TCMTP

MDL Number

MFCD00072503

FAQ

What is 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate (CAS: 21564-17-0)?

1,3-Benzothiazol-2-ylsulfanylmethyl thiocyanate, also known as 1,3-Benzothiazol-2-ylsulfanyl-N-methylcarbamic acid methyl ester, is a complex organic compound with the CAS number 21564-17-0. It is a white solid with a distinctive odor. This compound is characterized by its structural complexity, featuring a benzothiazole moiety, a sulfur-containing functional group, and an amide component.

What are the main uses of 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate (CAS: 21564-17-0)?

1,3-Benzothiazol-2-ylsulfanylmethyl thiocyanate is primarily used in the pharmaceutical and chemical industries. It serves as a precursor in the synthesis of various organic compounds and pharmaceuticals. Its applications also include use in the production of dyes and as a reagent in organic chemistry. Additionally, it may be used in the formulation of certain agricultural chemicals.

Is 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate (CAS: 21564-17-0) safe?

1,3-Benzothiazol-2-ylsulfanylmethyl thiocyanate, while not inherently dangerous, requires caution during handling. It is essential to follow proper safety protocols, including the use of personal protective equipment (PPE) such as gloves and goggles. Storage should be in a secure, well-ventilated area away from heat and direct sunlight. Spills should be cleaned up immediately, and disposal should be done according to local regulations.

How should 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate (CAS: 21564-17-0) be stored?

1,3-Benzothiazol-2-ylsulfanylmethyl thiocyanate should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent moisture absorption. Ideal storage conditions are between 15-25°C (59-77°F) with a relative humidity below 50%. Proper labeling and documentation are crucial for safe handling and storage.