4-Bromo-5-methyl-1H-pyrazol-3(2H)-one

Basic Information

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CAS Number

89363-91-7

Molecular Formula

C4H5BrN2O

Molecular Weight

177 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Water Treatment Chemicals Coagulants and Flocculants Inorganic Coagulants

Basic Physical Properties

SMILES

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CC1=C(C(=O)NN1)Br

InChI

InChI=1S/C4H5BrN2O/c1-2-3(5)4(8)7-6-2/h1H3,(H2,6,7,8)

InChIKey

JFEULJIQSHXRQK-UHFFFAOYSA-N

LogP

0.7739199999999997

Topological Polar Surface Area

48.65 Å²

Hydrogen Bond Donor/Acceptor

2 / 3

Complexity

163

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

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

4-bromo-1,2-dihydro-5-methyl-3H-Pyrazol-3-one
4-Bromo-5-methyl-1H-pyrazol-3(2H)-one
4-bromo-5-methyl-2,3-dihydro-1H-pyrazol-3-one
4-bromo-3-methyl-1H-pyrazol-5-ol
AK407734
4-bromo-5-methyl-1,2-dihydro-3H-pyrazol-3-one
1H-Pyrazol-3-ol, 4-bromo-5-methyl- (7CI)
4-Bromo-1,2-dihydro-5-methyl-3H-pyrazol-3-one (ACI)
SCHEMBL11224893
C77007
EN300-103904
4-bromo-5-methyl-1,2-dihydropyrazol-3-one
MFCD16620112
AKOS026728409
CS-0137217
89363-91-7
AKOS017515498

MDL Number

MFCD23725567

FAQ

What are the physical and chemical properties of 4-Bromo-5-methyl-1H-pyrazol-3(2H)-one (CAS: 89363-91-7)?

4-Bromo-5-methyl-1H-pyrazol-3(2H)-one is a solid at room temperature with a crystalline form. Its molecular weight is approximately 198.03 g/mol. The compound is slightly soluble in water but soluble in common organic solvents like dichloromethane and acetonitrile. It is known for its reactivity towards nucleophiles and electrophiles, showing moderate stability under neutral conditions.

How is 4-Bromo-5-methyl-1H-pyrazol-3(2H)-one (CAS: 89363-91-7) typically synthesized?

4-Bromo-5-methyl-1H-pyrazol-3(2H)-one is typically synthesized by the bromination of 5-methyl-1H-pyrazol-3(2H)-one using N-bromosuccinimide (NBS) in the presence of a radical initiator such as azobisisobutyronitrile (AIBN). The reaction is carried out in an organic solvent like dichloromethane. The yield is generally around 70-80%, and the product is isolated by recrystallization from a suitable solvent.

What industries use 4-Bromo-5-methyl-1H-pyrazol-3(2H)-one (CAS: 89363-91-7)?

4-Bromo-5-methyl-1H-pyrazol-3(2H)-one is used in various industries, including pharmaceuticals and fine chemicals. It serves as a precursor in the synthesis of other compounds and is also utilized in the development of materials for sensors and semiconductors. Its ability to react with a variety of functional groups makes it valuable in the development of new chemical entities and functional materials.

What precautions should be taken when handling 4-Bromo-5-methyl-1H-pyrazol-3(2H)-one (CAS: 89363-91-7)?

When handling 4-Bromo-5-methyl-1H-pyrazol-3(2H)-one, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a cool, dry place away from incompatible materials. In case of spill, it should be cleaned up using appropriate methods, and the area should be well-ventilated. Always refer to the Material Safety Data Sheet (MSDS) for specific handling and safety information.