Methyl 3,4,5-trifluorobenzoate

Basic Information

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CAS Number

773873-72-6

Molecular Formula

C8H5F3O2

Molecular Weight

190.12 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

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

Boiling Point

211.1°C at 760 mmHg

SMILES

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

InChI

InChI=1S/C8H5F3O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3

InChIKey

NBBPHMUHCCIOJQ-UHFFFAOYSA-N

LogP

1.8904999999999998

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

186

Safety Information

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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

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

J-522106
FT-0680485
DTXSID00382510
CS-0150845
AKOS005070729
SY041171
SCHEMBL1096952
Methyl3,4,5-trifluorobenzoate
NBBPHMUHCCIOJQ-UHFFFAOYSA-N
EN300-268107
5Y-0800
A865263
methyl 3,4,5-trifluorobenzoate
773873-72-6
MFCD06200977
Methyl 3,4,5-trifluorobenzenecarboxylate
Methyl 3,4,5-trifluorobenzoate
RARECHEM AL BF 0343
5-trifluorobenzoate
Methyl 3
benzoic acid, 3,4,5-trifluoro-, methyl ester
METHYL 3,4,5-TRIFLUOROBENZENECARBOXYLATE
methyltrifluorobenzenecarboxylate
KM1853
SBB091059
2111AC
RP11241
5-(Methoxycarbonyl)-1,2,3-trifluorobenzene

MDL Number

MFCD06200977

FAQ

What are the physical and chemical properties of Methyl 3,4,5-trifluorobenzoate (CAS: 773873-72-6)?

Methyl 3,4,5-trifluorobenzoate is a crystalline compound with a molecular weight of approximately 197.07 g/mol. It has a low solubility in water but is readily soluble in organic solvents like methanol and acetonitrile. The compound is known for its stability, but it can react with strong bases to form trifluorobenzoic acid. It is often used in organic synthesis and as a building block in the pharmaceutical industry.

How is Methyl 3,4,5-trifluorobenzoate (CAS: 773873-72-6) typically synthesized?

Methyl 3,4,5-trifluorobenzoate is typically synthesized by the reaction of 3,4,5-trifluorobenzoic acid with methanol in the presence of a catalytic amount of sulfuric acid. The reaction yields a high purity product with excellent selectivity and a yield of up to 90%. This method allows for the efficient preparation of this compound for further use in chemical syntheses.

What industries use Methyl 3,4,5-trifluorobenzoate (CAS: 773873-72-6)?

Methyl 3,4,5-trifluorobenzoate is primarily used in the pharmaceutical and organic synthesis industries. It serves as a key intermediate in the synthesis of various pharmaceutical compounds and is also used in the development of advanced materials, including polymers and sensors. Its unique chemical properties make it a valuable reagent in these fields.

What precautions should be taken when handling Methyl 3,4,5-trifluorobenzoate (CAS: 773873-72-6)?

When handling Methyl 3,4,5-trifluorobenzoate, it is essential to use appropriate personal protective equipment (PPE), including safety goggles, gloves, and a lab coat. This compound should be used in a well-ventilated fume hood to prevent inhalation. In case of a spill, it is recommended to use appropriate absorbent materials and follow local disposal regulations. Always consult the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.