propan-2-yl 2-cyanoacetate

Basic Information

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CAS Number

13361-30-3

Molecular Formula

C6H9NO2

Molecular Weight

116.16 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 Physical Properties

Boiling Point

206°C

Water Solubility

Slightly soluble in water.

Refractive Index

n20/D 1.416

SMILES

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CC(C)OC(=O)CC#N

InChI

InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3

InChIKey

IJMWOMHMDSDKGK-UHFFFAOYSA-N

LogP

1.3479999999999999

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

142

Safety Information

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Hazard Statement

H303 May be harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

cyano-acetic acid isopropyl ester
SCHEMBL1170737
CYANOACETIC ACID, ISOPROPYL ESTER
ISOPROPYLCYANOACETATE
13361-30-3
EN300-20806
isopropyl 2-cyanoacetate
D97852
MFCD00019842
isopropyl 2-cyanoacetate;Isopropyl cyanoacetate
Isopropyl cyanoacetate
ACETIC ACID, 2-CYANO-, 1-METHYLETHYL ESTER
NS00024297
InChI=1/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
Isopropyl cyanoacetate.
EINECS 236-421-3
ACETIC ACID, CYANO-, ISOPROPYL ESTER
BRN 1756014
UNII-0V3MGI9XMA
BESQLCCRQYTQQI-UHFFFAOYSA-
Cyanoacetic Acid Isopropyl Ester
NSC-1071
NSC1071
DTXSID20158198
A806645
AKOS000120774
AS-13619
SY048383
J-006416
0V3MGI9XMA
Isopropyl cyanoacetate, >=98.0%

MDL Number

MFCD00019842

Customs Code

2926909090

FAQ

What regulatory guidelines apply to propan-2-yl 2-cyanoacetate (CAS: 13361-30-3)?

Propan-2-yl 2-cyanoacetate (CAS: 13361-30-3) is subject to the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) for its physical and health hazards. In the European Union, it falls under the European Chemicals Agency (ECHA) regulations, specifically REACH. Additionally, the U.S. Environmental Protection Agency (EPA) and the Food and Drug Administration (FDA) have specific guidelines for handling and reporting of this compound. It is important to consult the Material Safety Data Sheet (MSDS) and follow local and national regulations for proper handling and disposal.

Are there alternatives to propan-2-yl 2-cyanoacetate (CAS: 13361-30-3) in synthesis?

Several alternatives can be used in the synthesis of propan-2-yl 2-cyanoacetate (CAS: 13361-30-3), depending on the specific requirements. For example, propan-2-yl acetate can be used as a starting material, and cyanide or cyanogen chloride can be employed as the cyano group donor. However, these alternatives may have their own safety and environmental concerns, thus it is crucial to evaluate the pros and cons of each in the context of the intended application.

What is the market or research trend for propan-2-yl 2-cyanoacetate (CAS: 13361-30-3)?

The market for propan-2-yl 2-cyanoacetate (CAS: 13361-30-3) is predominantly focused on its use in the pharmaceutical and pesticide industries. Research trends indicate a growing interest in developing safer alternatives due to its potential toxicity. Emerging applications include its use in the synthesis of chiral compounds and as a starting material for the production of biologically active molecules. Market dynamics suggest a need for more sustainable and less hazardous chemical processes.

How should waste containing propan-2-yl 2-cyanoacetate (CAS: 13361-30-3) be handled?

Waste containing propan-2-yl 2-cyanoacetate (CAS: 13361-30-3) should be carefully collected and stored, ensuring proper containment to prevent spillage. Incineration is a common method for disposing of such waste, but it should be conducted in a controlled environment to minimize emissions. Alternatively, professional waste disposal services can be utilized. Environmental protection measures include neutralizing any residual cyanide compounds before disposal and following local regulations for hazardous waste management.