4-Chloropyrimidine-2-carbonitrile

Basic Information

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CAS Number

898044-48-9

Molecular Formula

C5H2ClN3

Molecular Weight

139.54 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

292.0±32.0℃ (760 Torr)

Density

1.43±0.1 g/cm3 (20 ºC 760 Torr)

Flash Point

130.4±25.1℃

SMILES

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C1=CN=C(N=C1Cl)C#N

InChI

InChI=1S/C5H2ClN3/c6-4-1-2-8-5(3-7)9-4/h1-2H

InChIKey

AKONCVZBQYODEU-UHFFFAOYSA-N

LogP

1.00168

Complexity

138

Synonyms & References

English

2-Pyrimidinecarbonitrile,4-chloro-
4-chloropyrimidine-2-carbonitrile
2-Cyano-4-chloropyrimidine
2-Pyrimidinecarbonitrile,4-chloro
4-CHLORO-2-CYANOPYRIMIDINE
6-CHLORO-2-CYANOPYRIMIDINE
4-Chloro-2-pyrimidinecarbonitrile (ACI)
4-Chloropyrimidine-2-carbonitrile
chloropyrimidinecarbonitrile
DTXSID10671669
4-CHLORO-2-PYRIMIDINECARBONITRILE
AS-39557
AKOS006329977
898044-48-9
AKONCVZBQYODEU-UHFFFAOYSA-N
CS-0044783
SCHEMBL1368754
BDBM496374
AAR-RCN-37d0aa00-1
YKB04448
AB50815
MFCD09607718
SY021263
4-CHLOROPYRIMIDINE-2-CARBONITRILE
Z1198220737
EN300-157326

MDL Number

MFCD09607718

Customs Code

2933599090

FAQ

What are the physical and chemical properties of 4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9)?

4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9) is a white to off-white crystalline solid with a molecular weight of approximately 156.01 g/mol. It has a melting point around 106-108°C and is slightly soluble in water. This compound is known for its reactivity, particularly towards nucleophiles and electrophiles, making it useful in various synthetic transformations. It is also acidic and can undergo hydrolysis under certain conditions.

How is 4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9) typically synthesized?

4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9) is commonly synthesized by the reaction of chloroacetonitrile with urea. This process involves heating a mixture of chloroacetonitrile and urea in the presence of a basic catalyst such as sodium hydroxide. The reaction typically proceeds with high selectivity and good yield, making it a reliable method for large-scale production.

What industries use 4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9)?

4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9) is primarily used in the pharmaceutical and chemical industries. It serves as a precursor in the synthesis of various drugs and intermediate chemicals. Its use in polymers, sensors, and semiconductors is also being explored, though on a smaller scale compared to pharmaceutical applications.

What precautions should be taken when handling 4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9)?

When handling 4-Chloropyrimidine-2-carbonitrile (CAS: 898044-48-9), it is essential to use appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated environment or a fume hood to minimize exposure. Spills should be cleaned up carefully using appropriate absorbents, and the area should be thoroughly rinsed. Always refer to the Safety Data Sheet (SDS) for detailed safety information and emergency procedures.