3-(Trifluoromethyl)benzoic acid

Basic Information

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CAS Number

454-92-2

Molecular Formula

C8H5F3O2

Molecular Weight

190.12 g/mol

EINECS

207-230-2

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

Melting Point

104-106 °C

Boiling Point

238.5 °C775 mm Hg

Density

1.3173 (estimate)

Flash Point

237-240°C

SMILES

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

InChI

InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)

InChIKey

FQXQBFUUVCDIRK-UHFFFAOYSA-N

LogP

2.403600000000001

pKa

3.77±0.10(Predicted)

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

200

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

AKOS000118820
flurtamone TP2
m-Toluic acid, alpha,alpha,alpha-trifluoro-
AM20040506
W-106134
m-Trifluorometylbenzoic acid
m-(Trifluoromethyl)benzoic acid
F0001-1229
NS00080456
Q27128433
NSC-43025
NCGC00254562-01
3-(Trifluoromethyl)benzoic acid, 99%
3-(trifluoromethyl) benzoic acid
CHEBI:60695
alpha,alpha,alpha-Tri-fluoro-m-toluic acid
3-TFMBA
DTXSID2041460
NSC 43025
m-Toluic acid,.alpha.,.alpha.-trifluoro-
3-Trifluoromethyl-benzoic acid
A1711
Z104474066
EINECS 207-230-2
PS-8388
AC-2637
DTXCID0021460
VVPCVJJLCKEWSL-UHFFFAOYSA-N
3-(Trifluoromethyl)benzoic acid
SY002359
FT-0613928

MDL Number

MFCD00002519

EC Number

207-230-2

Customs Code

29163900

FAQ

What is 3-(Trifluoromethyl)benzoic acid (CAS: 454-92-2)?

3-(Trifluoromethyl)benzoic acid is an organic compound with the molecular formula C8H4F3NO2. It is a white crystalline solid with a pungent odor. It is soluble in water and ethanol. This compound is used in various applications due to its acidic and polar nature.

What are the main uses of 3-(Trifluoromethyl)benzoic acid (CAS: 454-92-2)?

3-(Trifluoromethyl)benzoic acid is primarily used as an intermediate in the synthesis of pharmaceuticals, particularly in the production of nonsteroidal anti-inflammatory drugs (NSAIDs) and other analgesics. It is also used in the development of dyes and pigments, and as a reagent in organic synthesis.

Is 3-(Trifluoromethyl)benzoic acid (CAS: 454-92-2) safe?

3-(Trifluoromethyl)benzoic acid is generally considered safe when handled with proper precautions. However, it can cause skin irritation and respiratory issues if inhaled or contacted with the skin. It is flammable and should be stored away from sources of ignition. Protective equipment such as gloves and goggles should be worn during handling. It is important to follow safety guidelines and handle this compound in a well-ventilated area and according to the Material Safety Data Sheet (MSDS).

How should 3-(Trifluoromethyl)benzoic acid (CAS: 454-92-2) be stored?

3-(Trifluoromethyl)benzoic acid should be stored in a cool, dry place away from heat, sparks, and open flames. It should be kept in a tightly sealed container to prevent moisture absorption and to maintain its purity. Store it at room temperature or in a refrigerator, depending on the specific application and stability requirements. Avoid exposure to light and keep it out of the reach of children and unauthorized personnel.