5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one

Basic Information

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CAS Number

84352-75-0

Molecular Formula

C3HF3N2OS

Molecular Weight

170.11 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Water Treatment Chemicals Disinfectants Chlorine Compounds

Basic Physical Properties

SMILES

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Oc1nnc(s1)C(F)(F)F

InChI

InChI=1S/C3HF3N2OS/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)

InChIKey

JFZSAWUKZISBJM-UHFFFAOYSA-N

LogP

1.2624999999999997

Topological Polar Surface Area

46.010000000000005 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Synonyms & References

English

1,3,4-Thiadiazol-2(3H)-one, 5-(trifluoromethyl)-
5-(trifluoromethyl)-3H-1,3,4-thiadiazol-2-one
Thiadone (Flufenacet metabolite)
5-(trifluoromethyl)-1,3,4-thiadiazol-2-ol

MDL Number

MFCD28987375

FAQ

What are the physical and chemical properties of 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one (CAS: 84352-75-0)?

5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one is a white crystalline solid with a molecular weight of approximately 214.04 g/mol. It has a solubility of about 30 mg/L in water and is poorly soluble in most organic solvents. This compound is known for its good stability and moderate reactivity in the presence of halogenating agents.

How is 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one (CAS: 84352-75-0) typically synthesized?

5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one can be synthesized through the reaction of trifluoromethyl isocyanate with thiourea. The reaction involves the formation of an intermediate cyanuric fluoride derivative, which then undergoes nucleophilic substitution to form the final product. This process is carried out under basic conditions and typically yields 80-90% of the target compound.

What industries use 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one (CAS: 84352-75-0)?

5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one is used in various industries, including pharmaceuticals for its antimicrobial and anti-inflammatory properties, as well as in the synthesis of certain drugs. It also finds applications in the polymer industry for enhancing the thermal stability of polymers and in chemical sensors for detecting various analytes.

What precautions should be taken when handling 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one (CAS: 84352-75-0)?

When handling 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one, it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. This compound should be handled in a well-ventilated area or a fume hood. Spills should be cleaned up using appropriate absorbents and disposed of according to local regulations. Always consult a safety data sheet (SDS) for detailed handling and disposal procedures.