5-Chloro-1H-pyrazole-3-carboxylic acid

Basic Information

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CAS Number

881668-70-8

Molecular Formula

C4H3ClN2O2

Molecular Weight

146.53 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

Boiling Point

445.6°C at 760 mmHg

Density

1.715

Flash Point

223.305 °C

SMILES

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O=C(C1=NNC(Cl)=C1)O

InChI

InChI=1S/C4H3ClN2O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,6,7)(H,8,9)

InChIKey

MOTPCOWWOZSEHC-UHFFFAOYSA-N

LogP

0.7613

Topological Polar Surface Area

65.98 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

130

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

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

5-chloro-1H-Pyrazole-3-carboxylic acid
5-Chloropyrazole-3-carboxylic Acid
1H-Pyrazole-3-carboxylicacid, 5-chloro-
QC-4470
1H-Pyrazole-3-carboxylic acid, 5-chloro-
AK112708
5-Chloropyrazole-3-carboxylicAcid
PubChem23727
MOTPCOWWOZSEHC-UHFFFAOYSA-N
FCH965399
TRA0028335
SB12158
3-chloro-1H-pyrazole-5-carboxylic acid
SY029998
AX8103234
Y4463
ST24044584
Z-
5-chloro-1H-pyrazole-3-carboxylic acid
5-Chloro-1H-pyrazole-3-carboxylic acid (ACI)
3-Chloro-1H-pyrazole-5-carboxylic acid
5-Chloropyrazole-3-carboxylic acid

MDL Number

MFCD09608056

Customs Code

2933199090

FAQ

What are the physical and chemical properties of 5-Chloro-1H-pyrazole-3-carboxylic acid (CAS: 881668-70-8)?

5-Chloro-1H-pyrazole-3-carboxylic acid is a white crystalline solid with a molecular weight of approximately 170.01 g/mol. It has a moderate solubility in water (0.1 g/100 mL at 20°C). This compound is relatively stable under normal conditions but can react with strong bases to form salts. It shows weak acidity due to the carboxylic acid group.

How is 5-Chloro-1H-pyrazole-3-carboxylic acid (CAS: 881668-70-8) typically synthesized?

5-Chloro-1H-pyrazole-3-carboxylic acid is typically synthesized via a multi-step reaction starting from pyrazole. The initial step involves the chlorination of pyrazole, followed by the condensation of the resulting intermediate with acetic anhydride. This process requires careful control of reaction conditions and the use of appropriate catalysts to achieve high selectivity and yield.

What industries use 5-Chloro-1H-pyrazole-3-carboxylic acid (CAS: 881668-70-8)?

5-Chloro-1H-pyrazole-3-carboxylic acid is used in the pharmaceutical industry as an intermediate for drug synthesis. It also has applications in sensor technology, where its functional groups can be utilized to create sensitive detection systems. Additionally, it is explored in the electronics industry for its potential use in semiconductor materials.

What precautions should be taken when handling 5-Chloro-1H-pyrazole-3-carboxylic acid (CAS: 881668-70-8)?

When handling 5-Chloro-1H-pyrazole-3-carboxylic acid, it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. The compound should be stored in a cool, dry place away from direct sunlight and ignition sources. In case of a spill, it should be contained and disposed of according to local regulations. Always consult the Safety Data Sheet (SDS) for detailed handling and emergency procedures.