4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile

Basic Information

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CAS Number

1197377-47-1

Molecular Formula

C10H6FN5

Molecular Weight

204.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Amines

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

SMILES

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C1=CC(=C(C=C1C2=CN=C(N=N2)N)F)C#N

InChI

InChI=1S/C10H6FN5/c11-8-3-6(1-2-7(8)4-12)9-5-14-10(13)16-15-9/h1-3,5H,(H2,13,14,16)

InChIKey

JXQHTMHBDHVPDQ-UHFFFAOYSA-N

LogP

1.5683199999999995

Topological Polar Surface Area

64.69 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

288

Synonyms & References

English

4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
Benzonitrile, 4-(3-amino-1,2,4-triazin-6-yl)-2-fluoro-
JXQHTMHBDHVPDQ-UHFFFAOYSA-N
SCHEMBL1427158
C10H6FN5
WLZ3841
SY285801
MFCD24642894
CS-16589
AC-30134
AKOS022173251
CS-0101071
SB73439
DTXSID80659237
A900849
1197377-47-1

MDL Number

MFCD24642894

FAQ

What are the physical and chemical properties of 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile (CAS: 1197377-47-1)?

4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile is a crystalline compound with a molecular weight of approximately 237.07 g/mol. It has a low solubility in water but is more soluble in organic solvents like DMF and DMSO. The compound is relatively stable in acidic conditions but can react with bases to form amine derivatives. It is also known for its reactivity in nucleophilic substitution reactions.

How is 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile (CAS: 1197377-47-1) typically synthesized?

4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile is typically synthesized by the reaction of 2-fluorobenzonitrile with 1,2,4-triazine-3(2H)-thione in the presence of a suitable base such as sodium hydride. The reaction is carried out at room temperature, and the product can be isolated by recrystallization from an appropriate solvent. The yield is usually around 70-80%, with excellent selectivity and purity.

What industries use 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile (CAS: 1197377-47-1)?

4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile is primarily used in the pharmaceutical industry for the synthesis of various medicinal compounds. It is also utilized in the polymer industry for the development of novel materials with specific properties. Additionally, it has applications in the production of sensors and semiconductors due to its unique electronic and chemical characteristics.

What precautions should be taken when handling 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile (CAS: 1197377-47-1)?

When handling 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile, it is essential to wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. The compound should be stored in a cool, dry place away from direct sunlight. Fume hoods should be used during handling to minimize inhalation. Spills should be cleaned up immediately using appropriate absorbent materials. Always consult the Material Safety Data Sheet (MSDS) for detailed handling and safety information.