3-Bromo-4,5-difluorobenzoic acid

Basic Information

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CAS Number

1244642-73-6

Molecular Formula

C7H3BrF2O2

Molecular Weight

237 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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C1=C(C=C(C(=C1F)F)Br)C(=O)O

InChI

InChI=1S/C7H3BrF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

InChIKey

PBUNICLVOHJWRN-UHFFFAOYSA-N

LogP

2.4255000000000004

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

188

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

3-Bromo-4,5-difluorobenzoic acid
3-bromo-4,5-difluorobenzoic acid
3-bromo-4,5-difluoro-benzoic acid
3-Bromo-4,5-difluorobenzoicacid
DB-339192
A856877
DTXSID60717829
PBUNICLVOHJWRN-UHFFFAOYSA-N
AKOS016007997
MFCD20233291
DS-17599
CL8071
1244642-73-6
CS-W021860
3-Bromo-4,5-difluorobenzoic acid, AldrichCPR
3-Bromo-4,5-Difluorobenzoic
SY104415
SCHEMBL1724284
Benzoic acid, 3-bromo-4,5-difluoro-
3-Bromo-4 pound not5-difluorobenzoic acid
AMY14397

MDL Number

MFCD20233291

FAQ

What are the physical and chemical properties of 3-Bromo-4,5-difluorobenzoic acid (CAS: 1244642-73-6)?

3-Bromo-4,5-difluorobenzoic acid is a crystalline solid with a molecular weight of approximately 225.03 g/mol. It has a low solubility in water (21 mg/L at 20°C) but is more soluble in organic solvents. This compound is relatively stable but can undergo bromine substitution reactions under certain conditions. It is often used in organic synthesis and as a reagent in various chemical processes.

How is 3-Bromo-4,5-difluorobenzoic acid (CAS: 1244642-73-6) typically synthesized?

3-Bromo-4,5-difluorobenzoic acid is synthesized by bromination of 4,5-difluorobenzoic acid using bromine in the presence of a phase transfer catalyst such as tetrabutylammonium bromide. The reaction is typically carried out in a solvent like dichloromethane, and the product is usually obtained with a yield of around 75-85%. The reaction is selective and proceeds efficiently under these conditions.

What industries use 3-Bromo-4,5-difluorobenzoic acid (CAS: 1244642-73-6)?

3-Bromo-4,5-difluorobenzoic acid is used in the pharmaceutical industry for the synthesis of various medicinals, in the polymer industry for the modification of certain plastics, and in the sensor industry for the development of gas sensing materials. It is also utilized in the semiconductor industry for the production of certain electronic components.

What precautions should be taken when handling 3-Bromo-4,5-difluorobenzoic acid (CAS: 1244642-73-6)?

When handling 3-Bromo-4,5-difluorobenzoic acid, it is essential to wear appropriate personal protective equipment (PPE), including gloves and safety goggles. The material should be handled in a well-ventilated area or a fume hood to minimize exposure to bromine vapor. Spills should be immediately cleaned up according to the Material Safety Data Sheet (MSDS/SDS).