2,4-Difluoro-3-methylbenzoic acid

Basic Information

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CAS Number

112857-68-8

Molecular Formula

C8H6F2O2

Molecular Weight

172.13 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Boiling Point

253.1℃ at 760 mmHg

SMILES

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CC1=C(C=CC(=C1F)C(=O)O)F

InChI

InChI=1S/C8H6F2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)

InChIKey

OCJDCFUHHBCTFI-UHFFFAOYSA-N

LogP

1.97142

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

184

Synonyms & References

English

2,4-Difluoro-3-methylbenzoic acid
DTXSID80553847
FT-0655362
Benzoic acid, 2,4-difluoro-3-methyl-
AKOS006345223
2,4-difluoro-3-methyl-benzoic acid
MFCD03265223
SCHEMBL1192063
EN300-7365739
GS-4456
112857-68-8
AC-3955
2,4-Difluoro-3-methylbenzoicacid
OCJDCFUHHBCTFI-UHFFFAOYSA-N
SY046769
Benzoic acid,2,4-difluoro-3-methyl-
2,4,6-TRICHLOROPHENYL ISOCYANATE
2,4-Difluoro-3-methylbenzoate
3-Methyl-2,4-difluorobenzoic acid
Benzoic acid,2,4-difluoro-3-methyl
PubChem4943
FCH920984
LF10805
VZ22569
AS05002
AS01849
AX8041189
AB0034818
ST2409113
X9035

MDL Number

MFCD03265223

Customs Code

2916399090

FAQ

What are the physical and chemical properties of 2,4-Difluoro-3-methylbenzoic acid (CAS: 112857-68-8)?

2,4-Difluoro-3-methylbenzoic acid is a crystalline solid with a molecular weight of approximately 192.04 g/mol. It has a melting point around 145-147°C. The compound is slightly soluble in water but soluble in common organic solvents like ethanol and acetone. Chemically, it is relatively stable but can undergo esterification reactions. It is also sensitive to strong bases and reducing agents.

How is 2,4-Difluoro-3-methylbenzoic acid (CAS: 112857-68-8) typically synthesized?

2,4-Difluoro-3-methylbenzoic acid can be synthesized via the electrophilic fluorination of 3-methylbenzoic acid in the presence of a Lewis acid catalyst such as aluminum chloride. The reaction is typically conducted in an inert solvent like dichloromethane. The yield is usually around 80-85%, and the selectivity for the 4-position fluorination is high.

What industries use 2,4-Difluoro-3-methylbenzoic acid (CAS: 112857-68-8)?

2,4-Difluoro-3-methylbenzoic acid is primarily used in the pharmaceutical industry as an intermediate for synthesizing various drugs. It also finds application in the polymer industry for modifying the properties of polymers and in the sensor industry for developing chemical sensors. Additionally, it is used in the semiconductor industry for etching applications.

What precautions should be taken when handling 2,4-Difluoro-3-methylbenzoic acid (CAS: 112857-68-8)?

Proper personal protective equipment (PPE) should be worn when handling 2,4-difluoro-3-methylbenzoic acid, including gloves, safety goggles, and a lab coat. This compound should be handled in a well-ventilated area or fume hood to avoid inhalation of any vapors. Spills should be cleaned up using appropriate absorbent materials and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed safety information.