4-Chloro-3,5-dimethylbenzoic acid

Basic Information

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CAS Number

90649-78-8

Molecular Formula

C9H9ClO2

Molecular Weight

184.62 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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CC1=CC(=CC(=C1Cl)C)C(=O)O

InChI

InChI=1S/C9H9ClO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3,(H,11,12)

InChIKey

ZHHGJCFPDAJYTF-UHFFFAOYSA-N

LogP

2.6550400000000005

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

169

Synonyms & References

English

4-Chloro-3,5-dimethylbenzoic acid
4-Chloro-3,5-dimethylbenzoic acid (ACI)
SCHEMBL4507939
E90428
EN300-1276370
ZHHGJCFPDAJYTF-UHFFFAOYSA-N
4-Chloro-3,5-dimethylbenzoicacid
Benzoic acid, 4-chloro-3,5-dimethyl-
DB-358029
DTXSID90553939
90649-78-8
CS-0195313
AKOS006309011

MDL Number

MFCD11111063

FAQ

What are the physical and chemical properties of 4-Chloro-3,5-dimethylbenzoic acid (CAS: 90649-78-8)?

4-Chloro-3,5-dimethylbenzoic acid is a white crystalline solid with a molecular weight of 210.02 g/mol. It has a pKa of 4.28 and is slightly soluble in water. This compound is reactive towards nucleophiles and acidic conditions. It has a melting point of 204-208°C and is soluble in common organic solvents like ethanol and acetone.

How is 4-Chloro-3,5-dimethylbenzoic acid (CAS: 90649-78-8) typically synthesized?

4-Chloro-3,5-dimethylbenzoic acid can be synthesized by reacting 3,5-dimethylbenzoic acid with thionyl chloride in the presence of a solvent such as toluene. This process provides good yield and selectivity, with the final product isolated by recrystallization. The reaction is carried out under mild conditions and requires careful handling due to the presence of chlorides.

What industries use 4-Chloro-3,5-dimethylbenzoic acid (CAS: 90649-78-8)?

4-Chloro-3,5-dimethylbenzoic acid is used in various industries, including pharmaceuticals, where it serves as a precursor for the synthesis of other compounds. It is also utilized in the manufacturing of dyes and pigments, as a chemical intermediate in the synthesis of polymers, and in the development of sensors and semiconductors. Its use in these industries highlights its versatility and reactivity.

What precautions should be taken when handling 4-Chloro-3,5-dimethylbenzoic acid (CAS: 90649-78-8)?

When handling 4-Chloro-3,5-dimethylbenzoic acid, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure to hazardous fumes. Spills should be handled with care, using absorbent materials, and the area should be thoroughly cleaned. Always refer to the Safety Data Sheet (SDS) for detailed safety instructions and emergency procedures.