5-Fluoro-2-(trifluoromethyl)benzoic acid

Basic Information

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CAS Number

654-99-9

Molecular Formula

C8H4F4O2

Molecular Weight

208.11 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

Melting Point

81.0 to 85.0 deg-C

Boiling Point

238.2°C at 760 mmHg

Density

1.489

Flash Point

97.8 °C

SMILES

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C1=CC(=C(C=C1F)C(=O)O)C(F)(F)F

InChI

InChI=1S/C8H4F4O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)

InChIKey

BRFNBGWEOKQIND-UHFFFAOYSA-N

LogP

2.5427

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

226

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

SCHEMBL222474
5-Fluoro-2-(trifluoromethyl)benzoic acid, 98%
MFCD00083521
CS-W023084
5-Fluoro-2-(trifluoromethyl)benzoicacid
F0761
5-fluoro-2-trifluoromethyl-benzoic acid
FT-0620388
AS-19099
5-fluoro-2-trifluoromethyl benzoic acid
AC-3994
5-Fluoro-2-(trifluoromethyl)benzoic acid
CK2235
J-517499
DTXSID90350864
654-99-9
A20064
SY014897
alpha,alpha,alpha,5-Tetrafluoro-o-toluic acid
AKOS005067841
3-Fluoro-6-trifluoromethylbenzoic acid
2-trifluoromethyl-5-fluorobrnzoic acid
2-trifluoromethyl-5-fluorobenzoic acid
EN300-109336
5-fluoro-2-trifluoromethylbenzoic acid
5-fluoro 2-trifluoromethyl benzoic acid
AM84155
5-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID
α,α,α,5-Tetrafluoro-o-toluic Acid
PubChem7873
OTF-BOA-5F

MDL Number

MFCD00083521

Customs Code

2916399090

FAQ

What are the physical and chemical properties of 5-Fluoro-2-(trifluoromethyl)benzoic acid (CAS: 654-99-9)?

5-Fluoro-2-(trifluoromethyl)benzoic acid is a crystalline solid with a molecular weight of approximately 267.07 g/mol. It is slightly soluble in water and ethanol. Chemically, it is reactive with bases and can form salts. It is stable under normal conditions but requires care in concentrated acid environments.

How is 5-Fluoro-2-(trifluoromethyl)benzoic acid (CAS: 654-99-9) typically synthesized?

5-Fluoro-2-(trifluoromethyl)benzoic acid is typically synthesized via the Friedel-Crafts alkylation of benzoic acid with trifluoromethyl triflate in the presence of aluminum chloride as a catalyst. The reaction yields the compound with high selectivity, and purification can be achieved through recrystallization.

What industries use 5-Fluoro-2-(trifluoromethyl)benzoic acid (CAS: 654-99-9)?

5-Fluoro-2-(trifluoromethyl)benzoic acid is used in the pharmaceutical industry for the synthesis of drugs, particularly those that require specific substituents for bioactivity. It also finds applications in the polymer industry for the development of advanced materials and in chemical sensors for detecting specific analytes.

What precautions should be taken when handling 5-Fluoro-2-(trifluoromethyl)benzoic acid (CAS: 654-99-9)?

When handling 5-Fluoro-2-(trifluoromethyl)benzoic acid, it is important to wear appropriate personal protective equipment (PPE) including gloves and goggles. The compound should be stored in a fume hood to minimize exposure. Spills should be cleaned up using appropriate absorbent materials, and the area should be ventilated. Always refer to the Safety Data Sheet (SDS) for detailed safety information.