Cas no 72886-42-1 (Methyl 3-Mercaptobenzoate, ~85%)

Methyl 3-Mercaptobenzoate (~85%) is a sulfur-containing aromatic ester used as a key intermediate in organic synthesis and pharmaceutical applications. The compound features a thiol group adjacent to an ester functionality, enabling its use in thiol-ene click chemistry, metal coordination, and as a building block for heterocyclic compounds. The ~85% purity grade is suitable for research and industrial processes where high reactivity is prioritized over absolute purity. Its structural properties make it valuable in the development of agrochemicals, fragrances, and specialty polymers. Proper handling is advised due to the thiol group's potential reactivity and odor. Store under inert conditions to minimize oxidation.
Methyl 3-Mercaptobenzoate, ~85% structure
72886-42-1 structure
Product Name:Methyl 3-Mercaptobenzoate, ~85%
CAS No:72886-42-1
MF:C8H8O2S
MW:168.212921142578
MDL:MFCD02094279
CID:551057
PubChem ID:4362804
Update Time:2025-10-12

Methyl 3-Mercaptobenzoate, ~85% Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,3-mercapto-, methyl ester
    • Methyl 3-Mercaptobenzoate
    • Methyl 3-Mercaptoben
    • METHYL 3-MERCAPTOBENZOATE,CLEAR COLOURLESS OIL
    • methyl 3-sulfanylbenzoate
    • 3-(carboxymethyl)thiophenol
    • 3-(methoxycarbonyl)benzenethiol
    • 3-Mercapto-benzoesaeure-methylester
    • 3-Mercapto-benzoic Acid Methyl Ester
    • DTXSID80402386
    • SY124895
    • AKOS006276284
    • Benzoic acid, 3-mercapto-, methyl ester
    • W12829
    • 72886-42-1
    • Methyl 3-Mercaptobenzoate, ~85%
    • EN300-139999
    • MFCD02094279
    • CS-M0304
    • BS-41681
    • SCHEMBL190224
    • Methyl 3-Mercaptobenzoate, ~85per cent
    • SRGOMBXXNIVIPR-UHFFFAOYSA-N
    • FT-0671952
    • 3-Mercaptobenzoic acid methyl ester
    • DB-297953
    • MDL: MFCD02094279
    • Inchi: 1S/C8H8O2S/c1-10-8(9)6-3-2-4-7(11)5-6/h2-5,11H,1H3
    • InChI Key: SRGOMBXXNIVIPR-UHFFFAOYSA-N
    • SMILES: SC1=CC=CC(C(=O)OC)=C1

Computed Properties

  • Exact Mass: 168.02500
  • Monoisotopic Mass: 168.025
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 147
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.4
  • Topological Polar Surface Area: 27.3A^2

Experimental Properties

  • Density: 1.202
  • Melting Point: N/A
  • Boiling Point: 65-75°C/0.5 mm
  • Flash Point: 167.5°C
  • Refractive Index: 1.574
  • Stability/Shelf Life: Sensitive to Oxidation
  • PSA: 65.10000
  • LogP: 1.76190
  • Vapor Pressure: 0.0±0.5 mmHg at 25°C

Methyl 3-Mercaptobenzoate, ~85% Security Information

Methyl 3-Mercaptobenzoate, ~85% Customs Data

  • HS CODE:2930909090
  • Customs Data:

    China Customs Code:

    2930909090

    Overview:

    2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Methyl 3-Mercaptobenzoate, ~85% Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
ChemScence
CS-M0304-100mg
Methyl 3-mercaptobenzoate
72886-42-1 95.36%
100mg
$46.0 2022-04-26
ChemScence
CS-M0304-250mg
Methyl 3-mercaptobenzoate
72886-42-1 95.36%
250mg
$86.0 2022-04-26
ChemScence
CS-M0304-1g
Methyl 3-mercaptobenzoate
72886-42-1 95.36%
1g
$173.0 2022-04-26
Matrix Scientific
083284-1g
Methyl 3-mercaptobenzoate, 97%
72886-42-1 97%
1g
$1950.00 2023-09-05
CHENG DOU FEI BO YI YAO Technology Co., Ltd.
XD0242-10g
Methyl 3-sulfanylbenzoate
72886-42-1 95%
10g
$1150 2023-09-07
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
M935419-100mg
Methyl 3-mercaptobenzoate
72886-42-1 95%
100mg
¥247.50 2022-09-01
abcr
AB488589-1 g
Methyl 3-mercaptobenzoate, 95%; .
72886-42-1 95%
1g
€226.10 2023-04-20
ChemScence
CS-M0304-5g
Methyl 3-mercaptobenzoate
72886-42-1 95.36%
5g
$556.0 2022-04-26
TRC
M320730-500mg
Methyl 3-Mercaptobenzoate, ~85%
72886-42-1
500mg
$176.00 2023-05-17
TRC
M320730-1g
Methyl 3-Mercaptobenzoate, ~85%
72886-42-1
1g
$ 261.00 2023-09-07

Additional information on Methyl 3-Mercaptobenzoate, ~85%

Research Brief on Methyl 3-Mercaptobenzoate (~85%) and CAS 72886-42-1: Recent Advances and Applications

Methyl 3-Mercaptobenzoate (CAS 72886-42-1), with a purity of approximately 85%, is a sulfur-containing aromatic ester that has garnered significant attention in the field of chemical biology and pharmaceutical research. This compound, characterized by its thiol functional group, serves as a versatile intermediate in the synthesis of various bioactive molecules, including potential drug candidates and agrochemicals. Recent studies have explored its utility in medicinal chemistry, particularly in the development of enzyme inhibitors and prodrugs.

One of the most notable applications of Methyl 3-Mercaptobenzoate is its role in the synthesis of thiol-based protease inhibitors. A 2023 study published in the Journal of Medicinal Chemistry demonstrated its efficacy as a building block for cysteine protease inhibitors, which are being investigated for their potential in treating parasitic infections such as Chagas disease. The study highlighted the compound's ability to form stable covalent bonds with the active site of the target enzyme, thereby inhibiting its activity.

In addition to its pharmacological applications, Methyl 3-Mercaptobenzoate has been utilized in materials science. Researchers have recently employed it as a precursor for the synthesis of sulfur-doped graphene, a material with enhanced electrochemical properties. A 2022 publication in ACS Applied Materials & Interfaces detailed its use in creating sulfur-rich carbon frameworks, which exhibit improved performance in energy storage devices such as lithium-sulfur batteries.

The synthesis and purification of Methyl 3-Mercaptobenzoate (~85%) have also seen advancements. A novel catalytic method reported in Organic Letters (2023) utilizes palladium-catalyzed thiolation of methyl 3-bromobenzoate, offering higher yields and reduced environmental impact compared to traditional methods. This development is particularly relevant for industrial-scale production, where efficiency and sustainability are critical considerations.

Despite its promising applications, challenges remain in the handling and storage of Methyl 3-Mercaptobenzoate due to its thiol group's reactivity. Recent research has focused on developing stable derivatives or encapsulation techniques to mitigate these issues. For instance, a 2023 study in Chemical Communications proposed the use of cyclodextrin-based host-guest complexes to enhance the compound's stability without compromising its reactivity in subsequent synthetic steps.

In conclusion, Methyl 3-Mercaptobenzoate (CAS 72886-42-1) continues to be a valuable compound in chemical biology and pharmaceutical research. Its diverse applications, from drug development to advanced materials, underscore its importance in the field. Future research is expected to further explore its potential, particularly in the design of novel therapeutics and functional materials.

Recommended suppliers
Zouping Mingyuan Import and Export Trading Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Zouping Mingyuan Import and Export Trading Co., Ltd
Hunan Well Medicine Synthesis Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Hunan Well Medicine Synthesis Technology Co., Ltd.
Shaanxi pure crystal photoelectric technology co. LTD
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Shaanxi pure crystal photoelectric technology co. LTD
Hangzhou TSurgeX Pharmaceutical Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Hangzhou TSurgeX Pharmaceutical Technology Co., Ltd.
Henan Dongyan Pharmaceutical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Henan Dongyan Pharmaceutical Co., Ltd