Methyl 4-methylbenzenesulfonate

Basic Information

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CAS Number

80-48-8

Molecular Formula

C8H10O3S

Molecular Weight

186.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

25-28 °C <br />25-28 °C

Boiling Point

144-145 °C/5 mmHg

Density

1.234 g/mL at 25 °C

Refractive Index

n20/D 1.5172(lit.)

Vapor Pressure

1 mmHg ( 20 °C)

SMILES

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CC1=CC=C(C=C1)S(=O)(=O)OC

InChI

InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3

InChIKey

VUQUOGPMUUJORT-UHFFFAOYSA-N

LogP

1.33012

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

219

Safety Information

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GHS Hazard Pictograms

H302

H314

H317

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H314 Causes severe skin burns and eye damage
Skin corrosion/irritation

H317 May cause an allergic skin reaction
Sensitization, Skin

Hazard Class

Class 8 Class 8

Sensitiveness

Moisture Sensitive

Synonyms & References

English

toluene-4-sulfonic acid methyl ester
Methyl 4-toluenesulfonate
METHYL P-METHYLBENZENESULFONATE
WLN: 1OSWR D1
4SU69KI68L
4-Toluenesulfonic acid, methyl ester
methyl para-toluene sulfonate
methyl 4-methylbenzene-1-sulfonate
4-methyl-benzenesulfonic acid methyl ester
Methyl-d3 4-Methylbenzenesulfonate
Methylester kyseliny p-toluensulfonove
Methyl-(4)-toluenesulfonate
Methyl p-toluenesulfonate
Methyl p-toluenesulfonate, purum, >=97.0% (GC)
CS-0015899
Methyl 4-methylbenzenesulphonate
MFCD00069406
methyl-p-toluensulfonate
D72514
METHYL 4-TOLUENE SULFONATE [HSDB]
p-Toluolsulfonsaeure methyl ester [German]
UNII-4SU69KI68L
FT-0619531
MeOTs
Methyl-p-toluenesulfonate
CCRIS 9151
CHEMBL5189891
p-methylbenzenesulfonic acid methyl ester
BRN 0609209
Methyl 4-toluene sulfonate
Benzenesulfonic acid, 4-methyl-, methyl ester

MDL Number

MFCD00008417

Customs Code

2904909090

FAQ

What is Methyl 4-methylbenzenesulfonate (CAS: 80-48-8)?

Methyl 4-methylbenzenesulfonate, also known as methyl p-toluenesulfonate, is an organic sulfonate compound with the chemical formula C8H10O3S. It is a colorless liquid with a sharp odor, soluble in organic solvents, and commonly used as a methylating agent due to its ability to transfer methyl groups in chemical reactions. Its structure features a sulfonic acid group attached to a methyl-substituted benzene ring.

What are the main uses of Methyl 4-methylbenzenesulfonate (CAS: 80-48-8)?

Methyl 4-methylbenzenesulfonate is primarily used in pharmaceuticals for synthesizing complex organic molecules, in industrial applications as a solvent or catalyst, and in research for acetylation and esterification reactions. It serves as a key reagent in organic chemistry for introducing methyl groups into aromatic compounds, making it valuable in drug development and chemical manufacturing processes.

Is Methyl 4-methylbenzenesulfonate (CAS: 80-48-8) safe?

Methyl 4-methylbenzenesulfonate is considered toxic and requires careful handling. Safety measures include wearing protective gloves, goggles, and lab coats, and ensuring proper ventilation. It is classified as a hazardous substance under OSHA and EPA guidelines, so adherence to safety protocols and avoidance of direct contact or inhalation is essential to minimize health and environmental risks.

How should Methyl 4-methylbenzenesulfonate (CAS: 80-48-8) be stored?

Methyl 4-methylbenzenesulfonate should be stored in a cool, dry, and dark place, preferably in a sealed container made of glass or HDPE. It is stable under normal conditions but must be protected from moisture and heat. Storage areas should be well-ventilated, and the compound should be kept away from incompatible materials to maintain its integrity and safety.