3-Methylpyrazole

Basic Information

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CAS Number

1453-58-3

Molecular Formula

C4H6N2

Molecular Weight

82.11 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

36.5°C

Boiling Point

204°C

Water Solubility

miscible

Refractive Index

n20/D 1.495(lit.)

SMILES

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CC1=CC=NN1

InChI

InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)

InChIKey

XKVUYEYANWFIJX-UHFFFAOYSA-N

LogP

0.7181199999999999

Topological Polar Surface Area

28.68 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

44.8

Safety Information

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GHS Hazard Pictograms

H302

H315

H319

H335

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

Hazard Class

Class 8 Class 8

Synonyms & References

English

AC-2646
3-Methyl-1H-pyrazole
s5146
3-methyl-1(2)H-pyrazole
Q-101885
MFCD08685900
88054-14-2
AM62623
FT-0679185
3-Methylpyrazole, analytical reference material
CCG-266014
BCP23867
EINECS 215-925-7
AM20120265
1H-Pyrazole, 5-methyl-
PD088278
NS00001409
3(5)-Methylpyrazole
PYRAZOLE, 3-METHYL-
1H-Pyrazole, 3-methyl-
Pyrazole, 5-methyl-
3-methyl-pyrazole
MFCD00005240
BDBM50497139
1H-Pyrazole,5-methyl-
CHEMBL3275944
EC 215-925-7
M0564
J-512822
methylpyrazole
STR06996

MDL Number

MFCD00005240

Customs Code

29331990

FAQ

What is 3-Methylpyrazole (CAS: 1453-58-3)?

3-Methylpyrazole (CAS: 1453-58-3) is a heterocyclic organic compound with the chemical formula C4H6N2. It features a pyrazole ring substituted with a methyl group at the third position, making it a versatile intermediate in chemical synthesis. This compound is known for its stability, low solubility in water, and moderate solubility in organic solvents. It is commonly used in pharmaceutical and agricultural applications due to its functional group properties.

What are the main uses of 3-Methylpyrazole (CAS: 1453-58-3)?

3-Methylpyrazole (CAS: 1453-58-3) is primarily used in pharmaceuticals as a building block for drug development, including antifungal and antidepressant compounds. In industry, it serves as a precursor in the synthesis of agrochemicals, dyes, and polymers. Its applications also extend to research settings, where it is employed in organic reactions and material science. Additionally, it is used in food-related compounds as a flavor enhancer in certain formulations.

Is 3-Methylpyrazole (CAS: 1453-58-3) safe?

3-Methylpyrazole (CAS: 1453-58-3) is generally considered safe when handled properly, but it may cause mild skin and eye irritation. Safety data sheets (SDS) recommend using appropriate protective gear, such as gloves and goggles, and ensuring proper ventilation during handling. It is not classified as highly toxic or carcinogenic, but adherence to standard safety protocols is essential to minimize risks in industrial and laboratory settings.

How should 3-Methylpyrazole (CAS: 1453-58-3) be stored?

3-Methylpyrazole (CAS: 1453-58-3) should be stored in a sealed, airtight container in a cool (below 25°C), dry, and dark environment to maintain stability. It is sensitive to moisture and air, so storage in a desiccated area is recommended. Avoid exposure to light and heat to prevent degradation. Keep away from incompatible materials and ensure proper labeling for safe handling.