1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile

Basic Information

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CAS Number

862574-87-6

Molecular Formula

C11H7F2NO2

Molecular Weight

17.03 g/mol

Chemical Classification

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 Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

298.7°C at 760 mmHg

SMILES

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N#CC1(C2=CC=C(OC(F)(F)O3)C3=C2)CC1

InChI

InChI=1S/C11H7F2NO2/c12-11(13)15-8-2-1-7(5-9(8)16-11)10(6-14)3-4-10/h1-2,5H,3-4H2

InChIKey

RGKFSYDEMAFDQP-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

358

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarbonitrile
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarbonitrile
1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarbonitrile
1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile
AK158499
Cyclopropanecarbonitrile, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-
C11H7F2NO2
RGKFSYDEMAFDQP-UHFFFAOYSA-N
BCP14649
3003AH
PB16563
SY041920
AX8292269
ST24036993
(2,2-difluoro-1,3-benzodioxol-5-yl)

MDL Number

MFCD14155913

FAQ

What are the physical and chemical properties of 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile (CAS: 862574-87-6)?

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile is a solid with a crystalline form. Its molecular weight is approximately 265.24 g/mol. It has low water solubility but good solubility in organic solvents. It is moderately reactive, particularly towards nucleophilic substitution reactions. The compound is stable under normal conditions but should be stored in a cool, dark place to prevent degradation.

How is 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile (CAS: 862574-87-6) typically synthesized?

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile can be synthesized via a multi-step process involving the preparation of the 2,2-difluoro-1,3-benzodioxol-5-yl intermediate followed by reaction with cyclopropanecarbonitrile. Commonly, this involves the use of palladium catalysts and base conditions, leading to high selectivity and good yield. The reaction is typically conducted under inert atmosphere to prevent side reactions.

What industries use 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile (CAS: 862574-87-6)?

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile is used in pharmaceuticals for its potential as a bioactive compound. It is also utilized in the sensor industry for its ability to interact with certain analytes, and in the semiconductor industry for its potential use in organic electronic devices. Its properties make it a valuable intermediate in the synthesis of other compounds with specific functionalities.

What precautions should be taken when handling 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile (CAS: 862574-87-6)?

When handling 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonitrile, it is important to use appropriate personal protective equipment (PPE) such as gloves, lab coat, and goggles. The compound should be used in a well-ventilated area or fume hood to minimize inhalation risks. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.