5-Pyrimidinecarbonitrile

Basic Information

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CAS Number

40805-79-6

Molecular Formula

C5H3N3

Molecular Weight

17.03 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

Basic Physical Properties

Physical State

White to Yellow Solid

Boiling Point

237.6℃ at 760 mmHg

Density

1.226

Flash Point

237.641 °C at 760 mmHg

Refractive Index

1.541

SMILES

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C1=C(C=NC=N1)C#N

InChI

InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H

InChIKey

XVIAPHVAGFEFFN-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

106

Safety Information

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Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H311 Toxic in contact with skin
Acute toxicity, dermal

H331 Toxic if inhaled
Acute toxicity, inhalation

Synonyms & References

English

SY012641
A825298
FT-0649590
AC-27427
EN300-117374
Pyrimidine-5-carbonitrile
CL1906
CS-M0923
5-cyanopyrimidine, AldrichCPR
MFCD00235052
5-Cyano pyrimidine
XVIAPHVAGFEFFN-UHFFFAOYSA-N
AKOS005255397
SCHEMBL151747
AMY066
5-pyrimidinecarbonitrile
J-524147
5-Cyanopyrimidine
40805-79-6
Z1201619938
DTXSID00436587
5-Cyanopyrimidine?
PS-9302
PB29060
5-Pyrimidinecarbonitrile
PubChem11102
WT1327
SBB065694
ABP001144
HP23058
U582

MDL Number

MFCD00235052

Customs Code

2933599090

FAQ

What are the physical and chemical properties of 5-Pyrimidinecarbonitrile (CAS: 40805-79-6)?

5-Pyrimidinecarbonitrile (CAS: 40805-79-6) is a crystalline solid with a molecular weight of approximately 114.07 g/mol. It is slightly soluble in water and ethanol but soluble in organic solvents like acetonitrile. Chemically, it is highly reactive, especially towards nucleophiles and electrophiles. It is insoluble in acids and bases. This compound is known for its high reactivity in nucleophilic substitution reactions.

How is 5-Pyrimidinecarbonitrile (CAS: 40805-79-6) typically synthesized?

5-Pyrimidinecarbonitrile is typically synthesized by the nitrilation of 5-formamidopyrimidine in the presence of a suitable catalyst, such as a Lewis acid like aluminum chloride. The reaction is carried out in an organic solvent like acetonitrile at elevated temperatures. The process yields a product with high purity, and the selectivity and yield can be controlled by adjusting reaction conditions such as temperature and catalyst concentration.

What industries use 5-Pyrimidinecarbonitrile (CAS: 40805-79-6)?

5-Pyrimidinecarbonitrile (CAS: 40805-79-6) has applications in the pharmaceutical industry, where it is used as a precursor for the synthesis of certain drugs. It is also utilized in the polymer industry for the development of new materials with specific properties. Additionally, it serves as a key component in the production of sensors and semiconductors, due to its unique chemical reactivity and structural properties.

What precautions should be taken when handling 5-Pyrimidinecarbonitrile (CAS: 40805-79-6)?

When handling 5-Pyrimidinecarbonitrile (CAS: 40805-79-6), it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood due to its volatility and potential reactivity. Spills should be cleaned up immediately using appropriate materials, and the area should be thoroughly washed down. Consult the Safety Data Sheet (SDS) for detailed handling and emergency procedures.