Methyl 5-bromo-2-(trifluoromethoxy)benzoate

Basic Information

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CAS Number

773874-13-8

Molecular Formula

C9H6BrF3O3

Molecular Weight

299.04 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

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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COC(=O)C1=C(C=CC(=C1)Br)OC(F)(F)F

InChI

InChI=1S/C9H6BrF3O3/c1-15-8(14)6-4-5(10)2-3-7(6)16-9(11,12)13/h2-4H,1H3

InChIKey

RLAXIDPRPKZATK-UHFFFAOYSA-N

LogP

3.1343000000000005

Topological Polar Surface Area

35.53 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

257

Synonyms & References

English

A839080
773874-13-8
CS-0084300
5-bromo-2-(trifluoromethoxy)benzoic acid methyl ester
methyl 5-bromanyl-2-(trifluoromethyloxy)benzoate
FT-0652950
SCHEMBL3943968
Methyl5-bromo-2-(trifluoromethoxy)benzoate
5-Bromo-2-trifluoromethoxy-benzoic acid methyl ester
DTXSID80455953
MFCD06203799
AKOS015852253
Methyl 5-bromo-2-(trifluoromethoxy)benzoate
3-Bromo-6-trifluoromethoxy-benzoic acid methyl ester
5-Bromo-2-(trifluoromethoxy)benzoic acid methyl ester
5-bromo-2-trifluoromethoxy-benzoic acid methyl ester
ACMC-209p9s
ANW-37022
CTK8B2309
SBB067792
SureCN3943968

MDL Number

MFCD06203799

FAQ

What are the physical and chemical properties of Methyl 5-bromo-2-(trifluoromethoxy)benzoate (CAS: 773874-13-8)?

Methyl 5-bromo-2-(trifluoromethoxy)benzoate is a crystalline compound with a molecular weight of approximately 304.02 g/mol. It has low solubility in water but good solubility in common organic solvents like dichloromethane and acetone. The compound shows limited reactivity under standard conditions but can undergo nucleophilic substitution reactions due to the presence of the bromine and trifluoromethoxy groups.

How is Methyl 5-bromo-2-(trifluoromethoxy)benzoate (CAS: 773874-13-8) typically synthesized?

Methyl 5-bromo-2-(trifluoromethoxy)benzoate can be synthesized by bromination of methyl 2-(trifluoromethoxy)benzoate using bromine in the presence of a suitable base such as sodium tert-butylate. The reaction is carried out in a solvent like acetonitrile at room temperature. The yield is typically high, and the reaction is selective for the bromination of the phenolic hydroxyl group.

What industries use Methyl 5-bromo-2-(trifluoromethoxy)benzoate (CAS: 773874-13-8)?

Methyl 5-bromo-2-(trifluoromethoxy)benzoate is primarily used in the pharmaceutical and chemical synthesis industries. It serves as an intermediate in the synthesis of various drugs and other chemical compounds. Additionally, it may have applications in polymer chemistry, where its bromine and trifluoromethoxy groups can influence the properties of polymers.

What precautions should be taken when handling Methyl 5-bromo-2-(trifluoromethoxy)benzoate (CAS: 773874-13-8)?

When handling Methyl 5-bromo-2-(trifluoromethoxy)benzoate, it is crucial to use appropriate personal protective equipment (PPE), such as gloves, goggles, and a lab coat. This compound should be used in a well-ventilated area or a fume hood to minimize exposure. In case of a spill, it should be cleaned up using appropriate safety measures, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for specific handling and disposal instructions.