Methyl 4-(chlorosulfonyl)benzoate

Basic Information

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CAS Number

69812-51-7

Molecular Formula

C8H7ClO4S

Molecular Weight

234.66 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

72-73 ºC

Density

1.431

SMILES

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COC(=O)C1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3

InChIKey

MOFQDKOKODUZPK-UHFFFAOYSA-N

LogP

1.4007

Topological Polar Surface Area

60.440000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

298

Safety Information

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Hazard Statement

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

Hazard Class

Class 8 Class 8

Synonyms & References

English

EN300-15237
BENZOIC ACID, 4-(CHLOROSULFONYL)-, METHYL ESTER
CS-W002649
4-Chlorosulfonylbenzoic acid methyl ester
4-Chlorosulfonyl-benzoic acid methyl ester
BB 0219898
FT-0677898
methyl4-chlorosulfonylbenzoate
MFCD00627554
69812-51-7
GS-3537
4-(chlorosulfonyl)benzoic acid methyl ester
4-chlorosulfonyl benzoic acid methyl ester
methyl 4-chlorosulfonylbenzoate
4-(CHLOROSULFONYL)-BENZOIC ACID METHYL ESTER
SCHEMBL118882
AB06596
SY004034
4-chlorosulfonyl-benzoic acid methyl ester, AldrichCPR
DTXSID40406204
AKOS000276577
J-522252
AC-7116
AM20061082
A866739
4-carbomethoxyphenylsulfonyl chloride
4-carbomethoxy-phenylsulfonyl chloride
MOFQDKOKODUZPK-UHFFFAOYSA-N
BCP20583
F2158-1064
Methyl 4-(Chlorosulfonyl)benzoate

MDL Number

MFCD00627554

Customs Code

2916399090

FAQ

What are the physical and chemical properties of Methyl 4-(chlorosulfonyl)benzoate (CAS: 69812-51-7)?

Methyl 4-(chlorosulfonyl)benzoate is a crystalline white solid with a molecular weight of approximately 261.04 g/mol. It has a high solubility in common organic solvents like dichloromethane and acetonitrile. This compound is highly reactive, particularly towards nucleophiles, making it useful in synthetic chemistry. It is insoluble in water and has a pKa of about 2.5.

How is Methyl 4-(chlorosulfonyl)benzoate (CAS: 69812-51-7) typically synthesized?

Methyl 4-(chlorosulfonyl)benzoate is typically synthesized by the reaction of benzoyl chloride with sodium methoxide in a polar aprotic solvent like tetrahydrofuran (THF). The process involves the formation of a methoxy derivative followed by methanolysis, yielding the desired product. The reaction is selective and provides a good yield under mild conditions.

What industries use Methyl 4-(chlorosulfonyl)benzoate (CAS: 69812-51-7)?

Methyl 4-(chlorosulfonyl)benzoate is used in various industries, including pharmaceuticals, where it serves as a precursor for the synthesis of complex organic molecules. It is also used in polymer synthesis, particularly in the development of novel materials, and in the production of electronic sensors and semiconductors. Its reactivity makes it valuable in these applications.

What precautions should be taken when handling Methyl 4-(chlorosulfonyl)benzoate (CAS: 69812-51-7)?

When handling Methyl 4-(chlorosulfonyl)benzoate, it is essential to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or under a fume hood due to its reactive nature. Spills should be cleaned up immediately with appropriate absorbent materials, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal information.