Methyl 3-iodo-4-methylbenzoate

Basic Information

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CAS Number

90347-66-3

Molecular Formula

C9H9IO2

Molecular Weight

276.07 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

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

35°C

Boiling Point

302.9℃ at 760 mmHg

Water Solubility

Not miscible or difficult to mix with water.

Flash Point

137℃

Refractive Index

1.5975

SMILES

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COC(=O)c1ccc(C)c(I)c1

InChI

InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3

InChIKey

NKMHAOTZPFVSPC-UHFFFAOYSA-N

LogP

2.3862200000000007

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

170

Safety Information

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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

Sensitiveness

Light Sensitive

Synonyms & References

English

Methyl 3-iodo-4-methylbenzoate
3-Iodo-4-methylbenzoic Acid Methyl Ester
3-Iodo-p-toluic Acid Methyl Ester
Methyl 3-Iodo-p-toluate
Methyl-3-Iodo-4-Methylbenzoate
Benzoic acid, 3-iodo-4-methyl-, methyl ester
2-Iodo-4-(methoxycarbonyl)toluene
METHYL3-IODO-4-METHYLBENZOATE
3-Iodo-4-methylbenzoic acidmethyl ester
KSC495M1R
NKMHAOTZPFVSPC-UHFFFAOYSA-N
3-Jod-4-methylbenzoesauremethylester
SBB068078
CL8556
R
p-Toluic acid, 3-iodo-, methyl ester (7CI)
3-Iodo-4-methylbenzoic acid methyl ester
Methyl 3-iodo-4-methylbenzoic acid
methyl 3-iodo-4-methylbenzoate

MDL Number

MFCD00230583

Customs Code

2916399090

FAQ

What are the physical and chemical properties of Methyl 3-iodo-4-methylbenzoate (CAS: 90347-66-3)?

Methyl 3-iodo-4-methylbenzoate (CAS: 90347-66-3) is a solid compound with a crystalline form. It has a molecular weight of approximately 291.98 g/mol. The compound is slightly soluble in water but more soluble in organic solvents such as ethanol and acetone. It is less reactive than its parent compound, 3-methyl-4-methylbenzoic acid, due to the presence of the iodine substituent.

How is Methyl 3-iodo-4-methylbenzoate (CAS: 90347-66-3) typically synthesized?

Methyl 3-iodo-4-methylbenzoate can be synthesized through a bromination followed by a nucleophilic substitution. A bromination step involving 3-methyl-4-methylbenzoic acid and bromine generates 3-bromo-4-methylbenzoic acid. This intermediate is then treated with sodium iodide in the presence of a base like sodium hydroxide to generate the final product. The reaction is typically conducted in an aqueous medium with good selectivity and a yield of about 75%.

What industries use Methyl 3-iodo-4-methylbenzoate (CAS: 90347-66-3)?

Methyl 3-iodo-4-methylbenzoate (CAS: 90347-66-3) is primarily used in the pharmaceutical industry for the synthesis of certain drug compounds. It can also be utilized in the research and development of new materials, particularly in the field of organic electronics, where its unique electronic properties make it suitable for use in organic semiconductors and sensors.

What precautions should be taken when handling Methyl 3-iodo-4-methylbenzoate (CAS: 90347-66-3)?

When handling Methyl 3-iodo-4-methylbenzoate (CAS: 90347-66-3), it is important to wear personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure that the work is conducted in a well-ventilated area or a fume hood to prevent inhalation of the compound. Spills should be cleaned up immediately using appropriate absorbent materials. Always refer to the Safety Data Sheet (SDS) for detailed safety information and emergency procedures.