1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Basic Information

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CAS Number

113100-53-1

Molecular Formula

C6H5F3N2O2

Molecular Weight

194.11 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

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

Melting Point

201.0 to 205.0 deg-C

Boiling Point

285.6°C at 760 mmHg

SMILES

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CN1C=C(C(=N1)C(F)(F)F)C(=O)O

InChI

InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)

InChIKey

FZNKJQNEJGXCJH-UHFFFAOYSA-N

LogP

1.1371

Topological Polar Surface Area

55.120000000000005 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

218

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

Hazard Class

Class IRRITANT Class IRRITANT

Sensitiveness

对热、光和潮气敏感

Synonyms & References

English

1-methyl-3-trifluoromethyl-4-pyrazolecarboxylic acid
SY021577
M2628
BB 0260257
Z425364396
AM20080080
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid
1-Methyl-3-trifluoromethylpyrazole-4-carboxylic acid
Penthiopyrad metabolite PCA
3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid
EN300-41884
J-504923
1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
3-(Trifluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid, 97%
F8889-5418
TD8034
CS-W008223
AC-27623
1H-Pyrazole-4-carboxylic acid, 1-methyl-3-(trifluoromethyl)-
1-Methyl-3-(trifluoromethyl)-4-pyrazolecarboxylic Acid
DTXSID20379644
SCHEMBL353314
1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic Acid
AKOS005069408
FT-0646863
1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acid
11M-321S
MFCD01936005
113100-53-1
NS00067634
3-trifluoromethyl-1-methyl-1H-pyrazol-4-ylcarboxylic acid

MDL Number

MFCD01936005

Customs Code

2933199090

FAQ

What are the physical and chemical properties of 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 113100-53-1)?

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid has a crystalline form at room temperature. The molecular weight is approximately 232.07 g/mol. It is slightly soluble in water and has a pKa of about 3.7. The compound is relatively stable but can undergo hydrolysis under basic conditions. It is an organic acid with strong electron-withdrawing groups, making it a potent electrophile in organic synthesis.

How is 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 113100-53-1) typically synthesized?

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid can be synthesized via a multistep process. Common methods include the condensation of 3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde with methylamine followed by acid catalysis to form the carboxylic acid. This reaction is typically carried out with a catalyst such as hydrochloric acid or sulfuric acid, and yields can range from 70-85%. The process requires careful control of reaction conditions to achieve high selectivity and yield.

What industries use 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 113100-53-1)?

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is used primarily in the pharmaceutical industry, where it serves as an intermediate for the synthesis of various drugs. It is also utilized in the polymer industry for the development of novel materials with unique properties. Additionally, this compound has applications in the production of sensors and semiconductors due to its electronic and chemical properties.

What precautions should be taken when handling 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 113100-53-1)?

When handling 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, it is important to use proper personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a closed container away from moisture and heat sources. In case of a spill, it is advisable to use a fume hood and appropriate absorbent materials. Always refer to the Safety Data Sheet (SDS) for detailed information on handling, storage, and disposal procedures.