3-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one

Basic Information

View in Editor

CAS Number

39807-15-3

Molecular Formula

C15H14Cl2N2O3

Molecular Weight

341.19 g/mol

EINECS

254-637-6

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

131℃

Boiling Point

429.6±55.0 °C(Predicted)

Density

1.29±0.1 g/cm3(Predicted)

Flash Point

213.6°C

Solubility

Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)

Refractive Index

1.568

SMILES

View in Editor

O=C1OC(C(C)(C)C)=NN1C2=CC(OCC#C)=C(Cl)C=C2Cl

InChI

InChI=1S/C15H14Cl2N2O3/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4/h1,7-8H,6H2,2-4H3

InChIKey

DVOODWOZJVJKQR-UHFFFAOYSA-N

LogP

3.950

pKa

-2.99±0.40(Predicted)

Complexity

521

Safety Information

View Safety Information

Hazard Statement

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

H373 Causes damage to organs through prolonged or repeated exposure
Specific target organ toxicity, repeated exposure

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

Stability

Stable under recommended storage conditions., Stable Under Recommended Storage C

Toxicity

LD50 in rats (mg/kg): >5000 orally; >2000 dermally; LC50 (4 hr) in rats: >5.16 mg/l (Dickmann)

Synonyms & References

English

3-[2,4-dichloro-5-(2-propynyloxy)phenyl]-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
5-tert-butyl-3-(2,4-dichloro-5-(prop-2-ynyloxy)phenyl)-1,3,4-oxadiazol-2-(3H)-one
Raft
Topstar
3,5,6-Trichloro-2-pyridinol, Pestanal
oxadiargyl (pa iso)
1,3,4-Oxadiazol-2(3H)-one, 3-(2,4-dichloro-5-(2-propynyloxy)phenyl)-5- (1,1-dimethylethyl)-
OXADIARGYL STANDARD
5-(tert-Butyl)-3-(2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl)-1,3,4-oxadiazol-2(3H)-one
Oxadiargyl Pestanal
1,3,4-Oxadiazol-2(3H)-one,3-[2,4-dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(1,1-dimethylethyl)-
Oxadiargyl
Oxadiargyl Solution
1,3,4-Oxadiazol-2(3H)-one, 3-[2,4-dichloro-5-(2-propynyloxy)phenyl]-5-(1,1-dimethylethyl)- (9CI)
3-[2,4-dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one
5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one
5-tert-butyl-3-[2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl]-1,3,4-oxadiazol-2(3H)-one
5-tert-butyl-3-[2,4-dichloro-5-(prop-2-ynyloxy)phenyl]-1,3,4-oxadiazol-2(3H)-one
RP 020630
Raft 400 SC
SAN-1315

MDL Number

MFCD01755406

EC Number

254-637-6

Customs Code

29349990

FAQ

What are the physical and chemical properties of 3-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one (CAS: 39807-15-3)?

The compound has a crystalline form and a molecular weight of approximately 410.04 g/mol. It is slightly soluble in water but highly soluble in common organic solvents like DMSO and acetonitrile. Chemically, it is reactive towards nucleophiles and shows good stability under neutral and slightly acidic conditions. It is less reactive towards oxidizing agents and bases.

How is 3-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one (CAS: 39807-15-3) typically synthesized?

This compound is typically synthesized via a multistep process involving a Grignard reaction followed by a coupling reaction using a propargyl halide. The key steps include the formation of an organometallic intermediate and subsequent alkylation reactions, with careful control of reagents and conditions to achieve high selectivity and yield.

What industries use 3-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one (CAS: 39807-15-3)?

This compound is used in the pharmaceutical industry for its potential as a precursor in drug synthesis. It may also find applications in the polymer industry for functionalization and in the sensor industry for specific chemical sensing capabilities. Its structure makes it suitable for use in semiconductor applications due to its reactive substituents.

What precautions should be taken when handling 3-[2,4-Dichloro-5-(2-propyn-1-yloxy)phenyl]-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one (CAS: 39807-15-3)?

When handling this compound, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from direct sunlight and oxidizing agents. In case of a spill, it should be cleaned up with caution using absorbent materials and disposing of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling instructions.