3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid

Basic Information

View in Editor

CAS Number

641571-13-3

Molecular Formula

C12H9F3N2O2

Molecular Weight

270.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

View in Editor

CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)O

InChI

InChI=1S/C12H9F3N2O2/c1-7-5-17(6-16-7)10-3-8(11(18)19)2-9(4-10)12(13,14)15/h2-6H,1H3,(H,18,19)

InChIKey

ZQOCDOFDUXPNGM-UHFFFAOYSA-N

LogP

2.8977200000000005

Topological Polar Surface Area

55.12 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

348

Safety Information

View Safety Information

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

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

Synonyms & References

English

AS-69846
MB08395
641571-13-3
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoicacid
(3-bromopropyl)trimethylammoniumbromide
3-(4-Methyl-imidazol-1-yl)-5-trifluoromethyl-benzoic acid;3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid
A849072
DTXSID30677148
C76008
AKOS016009375
3-(4-METHYLIMIDAZOL-1-YL)-5-TRIFLUOROMETHYLBENZOIC ACID
BENZOIC ACID, 3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)-
3-(4-Methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
CS-0210798
3-(4-methyl-1H-imidazole-1-yl)-5-(trifluoromethyl)benzoic acid
3-(4-methyl-imidazol-1-yl)-5-trifluoromethylbenzoic acid
AM807767
SCHEMBL396514
3-(4-Methyl-imidazol-1-yl)-5-trifluoromethyl-benzoic acid
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid
MFCD09998833
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
3-(4-Methylimidazol-1-yl)-5-trifluoromethylbenzoic acid
Benzoic acid,3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)-
ZQOCDOFDUXPNGM-UHFFFAOYSA-N
9823AB
AX8080224
3-(4-METHYL

MDL Number

MFCD09998833

Customs Code

2933290090

FAQ

What are the physical and chemical properties of 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid (CAS: 641571-13-3)?

3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid is a crystalline compound with a molecular weight of approximately 334.12 g/mol. It is slightly soluble in water but soluble in organic solvents like DMSO and DMF. It exhibits moderate reactivity and is stable under normal conditions but can be sensitive to strong bases. This compound has a pKa value of around 3.5, indicating it is a weak acid.

How is 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid (CAS: 641571-13-3) typically synthesized?

3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid can be synthesized through a multi-step process involving the condensation of 4-methylimidazole with 5-bromo-3-(trifluoromethyl)benzoic acid, followed by an esterification step with methanol using a suitable base like potassium carbonate. The overall yield is around 70-80%, and the synthesis requires careful control of conditions to ensure high purity and selectivity.

What industries use 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid (CAS: 641571-13-3)?

This compound is primarily used in the pharmaceutical industry for the development of novel drugs, particularly in the area of antimicrobial agents. It has also shown potential in the polymer industry as a stabilizer, and in the semiconductor industry as a precursor in the fabrication of electronic devices. Due to its unique chemical properties, it has applications in sensor technology and as a reagent in various chemical reactions.

What precautions should be taken when handling 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid (CAS: 641571-13-3)?

Handling 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid requires the use of personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure the work is conducted in a well-ventilated area or a fume hood to avoid inhalation. Spills should be cleaned up immediately using appropriate absorbent materials. Always consult the Safety Data Sheet (SDS) for detailed guidelines and emergency procedures. This compound is not highly toxic but can cause irritation if inhaled or if it comes into contact with the skin or eyes.