Ethyl (3-cyano-3-oxetanyl)acetate

Basic Information

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CAS Number

1050611-00-1

Molecular Formula

C8H11NO3

Molecular Weight

158.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

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

Basic Physical Properties

SMILES

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CCOC(=O)CC1(COC1)C#N

InChI

InChI=1S/C8H11NO3/c1-2-12-7(10)3-8(4-9)5-11-6-8/h2-3,5-6H2,1H3

InChIKey

SYNYAGSGTWDAFK-UHFFFAOYSA-N

LogP

0.9761

Topological Polar Surface Area

35.53 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

224

Synonyms & References

English

Ethyl 2-(3-cyanooxetan-3-yl)acetate
(3-cyanooxetan-3-yl)acetic acid ethyl ester
ethyl 2-(3-cyanooxetan-3-yl)acetate

MDL Number

MFCD21758444

FAQ

What are the physical and chemical properties of Ethyl (3-cyano-3-oxetanyl)acetate (CAS: 1050611-00-1)?

Ethyl (3-cyano-3-oxetanyl)acetate is a colorless liquid with a molecular weight of approximately 140.12 g/mol. It has a low boiling point and poor water solubility but is soluble in common organic solvents. The compound is moderately reactive, particularly towards nucleophiles and can undergo hydrolysis. It exists in a crystalline form at low temperatures.

How is Ethyl (3-cyano-3-oxetanyl)acetate (CAS: 1050611-00-1) typically synthesized?

Ethyl (3-cyano-3-oxetanyl)acetate is typically synthesized through the reaction of acetic anhydride with 3-cyano-3-oxetanol. The reaction is carried out under anhydrous conditions, often using a catalyst like sulfuric acid, to promote the desired esterification and acylation steps. The yield is generally high, and the method is selective, leading to a high purity product.

What industries use Ethyl (3-cyano-3-oxetanyl)acetate (CAS: 1050611-00-1)?

Ethyl (3-cyano-3-oxetanyl)acetate is used in the pharmaceutical industry for the synthesis of certain intermediates, and it has potential applications in polymer science and sensor technology. Its unique functional groups make it valuable in developing materials with specific properties and in creating advanced chemical sensors.

What precautions should be taken when handling Ethyl (3-cyano-3-oxetanyl)acetate (CAS: 1050611-00-1)?

When handling Ethyl (3-cyano-3-oxetanyl)acetate, it is important to use appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure. Spills should be handled carefully, and the substance should be stored in a cool, dry place away from sources of ignition. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage instructions.