3,5-bis(Trifluoromethyl) Benzoic Acid

Basic Information

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CAS Number

725-89-3

Molecular Formula

C9H4F6O2

Molecular Weight

258.12 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

142.0 to 145.0 deg-C

Boiling Point

260

Density

1.420

Water Solubility

Slightly soluble in water.

Flash Point

89.2℃

SMILES

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C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)O

InChI

InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

InChIKey

HVFQJWGYVXKLTE-UHFFFAOYSA-N

LogP

3.4224000000000006

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

273

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

F0001-1846
SY016218
NSC88282
TORCETRAPIB METABOLITE M1
B1420
BRN 2058600
3,5-bis-trifluoromethyl-benzoic acid
3,5-Bis(trifluoromethyl)benzoic acid
HMS551D01
3,5-bis-(trifluoromethyl)-benzoic acid
NS00042067
EN300-17196
J-511237
InChI=1/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
SCHEMBL503980
NSC-88282
AC-3901
Z56899078
EINECS 211-970-1
MFCD00000388
AB00127
CCG-240220
A16100
BENZOIC ACID, 3,5-BIS(TRIFLUOROMETHYL)-
FT-0614456
3,5-bistrifluoromethylbenzoic acid
Bis(3,5-trifluoromethyl)benzoic acid
3,5-Bis(trifluoromethyl)benzoic acid, 98%
3.5-Bis(trifluoromethyl)benzoic acid
3,5-Di-(trifluoromethyl) benzoic acid
NN52L84T3A

MDL Number

MFCD00000388

Customs Code

2916399090

FAQ

What are the physical and chemical properties of 3,5-bis(Trifluoromethyl) Benzoic Acid (CAS: 725-89-3)?

3,5-bis(Trifluoromethyl) Benzoic Acid is a white crystalline solid at room temperature. Its molecular weight is approximately 250.13 g/mol. This compound is poorly soluble in water but soluble in organic solvents like ethanol and acetonitrile. It is highly reactive towards nucleophiles and can undergo various transformations in the presence of suitable reagents. Due to its high reactivity, it is sensitive to moisture and should be stored in a dry environment.

How is 3,5-bis(Trifluoromethyl) Benzoic Acid (CAS: 725-89-3) typically synthesized?

3,5-bis(Trifluoromethyl) Benzoic Acid can be synthesized via a two-step process. First, trifluoromethyl chlorides are added to benzoic acid in the presence of a base like potassium carbonate. The second step involves hydrolysis of the intermediate compound to obtain the final product. This method provides good yield and selectivity, though careful handling is necessary due to the reactivity of the intermediates.

What industries use 3,5-bis(Trifluoromethyl) Benzoic Acid (CAS: 725-89-3)?

3,5-bis(Trifluoromethyl) Benzoic Acid is utilized in various industries. It is a key intermediate in the synthesis of pharmaceuticals, particularly in the production of certain analgesics and anti-inflammatory drugs. It also finds applications in the development of novel organic materials, sensors, and semiconductor devices due to its unique electronic properties.

What precautions should be taken when handling 3,5-bis(Trifluoromethyl) Benzoic Acid (CAS: 725-89-3)?

When handling 3,5-bis(Trifluoromethyl) Benzoic Acid, it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. This compound should be stored in a well-ventilated area away from sources of heat and moisture. Working with it should be done in a fume hood to minimize exposure. In case of spillage, immediately clean up with caution and refer to the Safety Data Sheet (SDS) for further instructions.