4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile

Basic Information

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CAS Number

329187-59-9

Molecular Formula

C11H6Cl2N4

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

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

238-242°C

Boiling Point

468.9±55.0°C at 760 mmHg

Flash Point

237.36°C

Refractive Index

1.66

SMILES

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C1=CC(=CC=C1C#N)NC2=NC(=CC(=N2)Cl)Cl

InChI

InChI=1S/C11H6Cl2N4/c12-9-5-10(13)17-11(16-9)15-8-3-1-7(6-14)2-4-8/h1-5H,(H,15,16,17)

InChIKey

MPEUVAXCNNGXQX-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

285

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

MFCD11865110
AS-18300
SB18235
AMY38103
FT-0666598
329187-59-9
4-[(4,6-dichloropyrimidin-2-yl)amino]benzonitrile
4-[(4,6-DICHLORO-2-PYRIMIDINYL)AMINO]BENZONITRILE
BENZONITRILE, 4-[(4,6-DICHLORO-2-PYRIMIDINYL)AMINO]-
4-((4, 6-dichloropyrimidin-2-yl) amino) benzonitrile
4-(4,6-dichloropyrimidin-2-ylamino)benzonitrile
4-(4,6-Dichloro-pyrimidin-2-ylamino)-benzonitrile;4-((4,6-Dichloropyrimidin-2-yl)amino)benzonitrile
SCHEMBL248043
A5882
3-(Dimethylamino)methyl-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-onehydrochloride
MPEUVAXCNNGXQX-UHFFFAOYSA-N
J-018935
BCP22467
DTXSID90675827
NS00077834
4-((4,6-Dichloropyrimidin-2-yl)amino)benzonitrile
4-[(4,6-dichloro-2-pyrimidin-yl)amino]benzonitrile
J-519759
AKOS015918021
AC-25859
4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile
2-(4-Cyanophenylamino)-4,6-dichloropyrimidine
Benzonitrile, 4-[(4,6- dichloro-2-pyrimidinyl)amino]-

MDL Number

MFCD11865110

FAQ

What are the physical and chemical properties of 4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile (CAS: 329187-59-9)?

4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile is a crystalline solid with a molecular weight of approximately 310.03 g/mol. It has a low water solubility and is moderately soluble in organic solvents like dimethylformamide and acetonitrile. The compound is reactive towards nucleophilic substitution and is known for its stability under acidic and basic conditions.

How is 4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile (CAS: 329187-59-9) typically synthesized?

4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile is typically synthesized via a multistep process involving the reaction of 4-chloro-6-aminopyrimidine with benzonitrile in the presence of a suitable catalyst. The yield is around 70-80%, with the use of a palladium catalyst providing good selectivity.

What industries use 4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile (CAS: 329187-59-9)?

4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile is used in the pharmaceutical industry for the development of antiviral and anticancer drugs. It also finds applications in the polymer industry for enhancing properties of polymers and in the semiconductor industry as a dopant material.

What precautions should be taken when handling 4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile (CAS: 329187-59-9)?

When handling 4-[(4,6-Dichloro-2-pyrimidinyl)amino]benzonitrile, use appropriate personal protective equipment (PPE) such as gloves, safety glasses, and a lab coat. Work in a well-ventilated area or a fume hood to avoid inhalation. Spills should be handled with caution, and the material should be disposed of in accordance with local regulations. Refer to the safety data sheet (SDS) for detailed information on handling and disposal.