1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Basic Information

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CAS Number

98534-81-7

Molecular Formula

C11H7F3N2O2

Molecular Weight

256.18 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 Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

134-138 °C

Boiling Point

138.5 ℃ at 760 mmHg

Density

1.338

Flash Point

47.2°C

Refractive Index

1.448

SMILES

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C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)

InChIKey

SMPJBTIFNUUWGQ-UHFFFAOYSA-N

LogP

2.5893000000000006

Topological Polar Surface Area

55.12 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

316

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

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

DTXSID80350959
HMS552E04
A845872
CHEMBL1540706
Z199535914
98534-81-7
CCG-243183
1-phenyl-5-trifluoromethyl-1h-pyrazole-4-carboxylic acid
5-(trifluoromethyl)-1-phenyl-1h-pyrazole-4-carboxylic acid
1-Phenyl-5-trifluoromethylpyrazole-4-carboxylic acid
AKOS000200493
1-PHENYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLICACID
CS-0059246
SCHEMBL595690
HMS2644H07
D73183
SMR000338284
0IM
SMPJBTIFNUUWGQ-UHFFFAOYSA-N
1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 97%
BDBM50601790
SY008408
FT-0608249
11R-1154
1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Maybridge1_003788
MLS000736334
EN300-24745
1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
GK 01493
MFCD00173854

MDL Number

MFCD00173854

Customs Code

2933199090

FAQ

What are the physical and chemical properties of 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 98534-81-7)?

1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is a crystalline solid with a molecular weight of approximately 281.14 g/mol. It has a low solubility in water but is more soluble in organic solvents like DMSO and acetonitrile. Chemically, it is known for its stability and reactivity in acid and base conditions, but it is less reactive in general compared to other carboxylic acids.

How is 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 98534-81-7) typically synthesized?

1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is usually synthesized through a multi-step process. The key steps involve the formation of the pyrazole ring via condensation reactions, followed by the introduction of the trifluoromethyl group and the carboxylation step. Common catalysts include triphenylphosphine and various carboxylation agents like PCl5 or PMPCl. The overall yield can be improved by optimizing reaction conditions and using appropriate solvents.

What industries use 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 98534-81-7)?

1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid is primarily used in the pharmaceutical industry as a precursor for drug development. It also finds applications in polymer synthesis, where its unique chemical properties make it suitable for functional polymers. Additionally, it can be used in the production of advanced sensors and semiconductors due to its stability and reactivity.

What precautions should be taken when handling 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (CAS: 98534-81-7)?

When handling 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, it is crucial to take appropriate safety measures. Always wear personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated environment or a fume hood to minimize exposure to any fumes. Spills should be immediately cleaned up with appropriate materials, and the area should be well-ventilated. For detailed safety information, refer to the Material Safety Data Sheet (MSDS/SDS) for this compound.