3-(3,4-Difluorophenyl)-3-oxopropanenitrile

Basic Information

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CAS Number

71682-97-8

Molecular Formula

C9H5F2NO

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

SMILES

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C1=CC(=C(C=C1C(=O)CC#N)F)F

InChI

InChI=1S/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2

InChIKey

DMUDJKIYVPYJNF-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

245

Synonyms & References

English

A1-00630
EN300-53798
DMUDJKIYVPYJNF-UHFFFAOYSA-N
FT-0604196
Benzenepropanenitrile, 3,4-difluoro-beta-oxo-
MFCD02260781
3-Oxo-3-(3,4-difluorophenyl)propanenitrile
A9377
AKOS000167691
DTXSID70374240
71682-97-8
3,4-Difluorobenzoylacetonitrile
SCHEMBL11345564
DS-8061
3-(3,4-difluorophenyl)-3-oxopropanenitrile
AM1161
SY109590
CS-0028795
Benzenepropanenitrile, 3,4-difluoro-b-oxo-
3',4'-difluorobenzoylacetonitrile
3,4-Difluoro-b-oxo-benzenepropanenitrile
PubChem12030
EBD27464
SBB089762
NE54281
3,4-DIFLUORO BENZOYL ACETONITRILE
AK163428
3,4-difluoro-beta-oxo-benzenepropanenitrile
Benzenepropaneni

MDL Number

MFCD02260781

Customs Code

2926909090

FAQ

What are the physical and chemical properties of 3-(3,4-Difluorophenyl)-3-oxopropanenitrile (CAS: 71682-97-8)?

3-(3,4-Difluorophenyl)-3-oxopropanenitrile (CAS: 71682-97-8) is a white crystalline solid. It has a molecular weight of approximately 183.06 g/mol and is slightly soluble in water. The compound is reactive towards nucleophiles and can undergo addition reactions. It is stable under normal conditions but should be stored in a cool, dark place away from direct sunlight.

How is 3-(3,4-Difluorophenyl)-3-oxopropanenitrile (CAS: 71682-97-8) typically synthesized?

3-(3,4-Difluorophenyl)-3-oxopropanenitrile is typically synthesized via the reaction of 3-(3,4-difluorophenyl)propionitrile with a base. Commonly, this involves the use of sodium hydride as a base. The reaction is performed under anhydrous conditions and requires careful handling to avoid decomposition. The product is isolated by vacuum distillation or crystallization.

What industries use 3-(3,4-Difluorophenyl)-3-oxopropanenitrile (CAS: 71682-97-8)?

3-(3,4-Difluorophenyl)-3-oxopropanenitrile is primarily used in the pharmaceutical industry as an intermediate for drug synthesis. It is also used in the polymer industry for the development of high-performance materials and in the semiconductor industry for electronic applications. Additionally, it has potential applications in the sensor industry due to its chemical reactivity.

What precautions should be taken when handling 3-(3,4-Difluorophenyl)-3-oxopropanenitrile (CAS: 71682-97-8)?

When handling 3-(3,4-Difluorophenyl)-3-oxopropanenitrile (CAS: 71682-97-8), it is essential to wear appropriate personal protective equipment (PPE), including gloves and safety goggles. The compound should be handled in a well-ventilated fume hood to avoid inhalation. In case of a spill, it should be cleaned up using appropriate absorbent materials. Always consult the Safety Data Sheet (SDS) for detailed handling and disposal information.