3-Bromo-5-fluoro-2-methylbenzoic acid

Basic Information

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CAS Number

1187318-52-0

Molecular Formula

C8H6BrFO2

Molecular Weight

233.04 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

Basic Physical Properties

SMILES

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Cc1c(cc(cc1Br)F)C(=O)O

InChI

InChI=1S/C8H6BrFO2/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3H,1H3,(H,11,12)

InChIKey

AAKUFRPQXGQYHN-UHFFFAOYSA-N

LogP

2.5948200000000003

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

186

Synonyms & References

English

3-bromo-5-fluoro-2-methylbenzoic acid
AMY28079
3-bromo-5-fluoro-2-methyl-benzoic acid

MDL Number

MFCD19440362

FAQ

What are the physical and chemical properties of 3-Bromo-5-fluoro-2-methylbenzoic acid (CAS: 1187318-52-0)?

3-Bromo-5-fluoro-2-methylbenzoic acid is a crystalline solid with a high melting point. Its molecular weight is approximately 227.03 g/mol. The compound has a low solubility in water but is more soluble in organic solvents like ethanol and acetone. It is reactive towards nucleophiles and can undergo various chemical transformations. This compound is often used in medicinal chemistry and as an intermediate in the synthesis of other compounds.

How is 3-Bromo-5-fluoro-2-methylbenzoic acid (CAS: 1187318-52-0) typically synthesized?

3-Bromo-5-fluoro-2-methylbenzoic acid is commonly synthesized via bromination and fluorination of 2-methylbenzoic acid. The reaction typically involves the use of N-bromosuccinimide (NBS) or N-fluoroboric acid in the presence of a radical initiator. The yield is usually around 70-80%, and the product can be isolated by recrystallization from an appropriate solvent.

What industries use 3-Bromo-5-fluoro-2-methylbenzoic acid (CAS: 1187318-52-0)?

3-Bromo-5-fluoro-2-methylbenzoic acid is primarily used in the pharmaceutical industry as an intermediate for the synthesis of various drug candidates. It is also utilized in the polymer industry for the development of new materials with specific properties. Additionally, it has potential applications in the electronics industry, particularly in the production of organic semiconductors and sensors.

What precautions should be taken when handling 3-Bromo-5-fluoro-2-methylbenzoic acid (CAS: 1187318-52-0)?

When handling 3-Bromo-5-fluoro-2-methylbenzoic acid, it is important to wear appropriate personal protective equipment (PPE) such as gloves and safety goggles. Work should be conducted in a well-ventilated area or a fume hood to minimize exposure to fumes. Spills should be cleaned up immediately using appropriate absorbents, and the area should be thoroughly rinsed with water. Always consult the safety data sheet (SDS) for detailed handling and disposal information.