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Methyl 4-Mercaptobenzoate , CAS No.6302-65-4

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Methyl 4-Mercaptobenzoate , CAS No.6302-65-4

COA

Grade & Purity:

≥95%

Cas Number: 6302-65-4
Molecular Weight: 168.22
PubChem CID: 237573

In stock

Item Number

M332887

Grouped product items
SKU	Size	Availability	Price
M332887-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$29.90
M332887-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$59.90
M332887-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$189.90

a useful synthetic intermediate

View related series

Aromatic Ring Compounds (348)

Basic Description

Synonyms	DTXSID80285272 \| WL1 \| MFCD01863423 \| FT-0647873 \| p-(Carbomethoxy)benzenethiol \| AKOS015995176 \| NSC41242 \| NSC-41242 \| SCHEMBL197525 \| Benzoic acid, 4-mercapto-, methyl ester \| Methyl4-mercaptobenzoate \| BTZOMWXSWVOOHG-UHFFFAOYSA-N \| Z56755743 \| METHYL
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Methyl 4-Mercaptobenzoate is a useful synthetic intermediate.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Sulfanylbenzoic acids and derivatives
        Level6 P-sulfanylbenzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Sulfanylbenzoic acids and derivatives
Direct Parent	P-sulfanylbenzoic acids and derivatives
Alternative Parents	Benzoic acid esters Thiophenols Benzoyl derivatives Methyl esters Monocarboxylic acids and derivatives Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-sulfanylbenzoic acid or derivatives - Benzoate ester - Thiophenol - Benzoyl - Methyl ester - Carboxylic acid ester - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 4, respectively.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	methyl 4-sulfanylbenzoate
INCHI	InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3
InChIKey	BTZOMWXSWVOOHG-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC=C(C=C1)S
Isomeric SMILES	COC(=O)C1=CC=C(C=C1)S
Molecular Weight	168.22
Reaxy-Rn	2086264
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086264&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	Soluble in Acetate, Acetone, Chloroform, Dichloromethane, DMSO, Ethanol, Ethyl DMF and Methanol
Melt Point(°C)	56-58° C
Molecular Weight	168.210 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.025 Da
Monoisotopic Mass	168.025 Da
Topological Polar Surface Area	27.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	139.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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Methyl 4-Mercaptobenzoate , CAS No.6302-65-4

Basic Description

Taxonomic Classification

Associated Targets(non-human)

Mechanisms of Action

Names and Identifiers

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

Chemical and Physical Properties

Solution Calculators

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Reviews

Customer Reviews