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3-Mercaptobenzoic acid - 96%, high purity , CAS No.4869-59-4

5 Citations

COA

Grade & Purity:

≥96%

Cas Number: 4869-59-4
Molecular Weight: 154.19
MDL number: MFCD00238636
PubChem CID: 95737
PubChem SID: 488186936

In stock

Item Number

M101798

Grouped product items
SKU	Size	Availability	Price
M101798-1g	1g	10	$70.90
M101798-5g	5g	3	$223.90
M101798-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,004.90

View related series

Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

Synonyms	3-Mercaptobenzoic acid \| 3-Mercapto-benzoic acid \| J-512740 \| 3-sulfanylbenzoic acid \| MFCD00238636 \| DTXSID10873222 \| EN300-77911 \| Benzoic acid, 3-mercapto- \| SY013838 \| AKOS005067426 \| M2221 \| 3-Mercapto Benzoic Acid \| Z1201630948 \| 3-carboxythiophenol
Specifications & Purity	≥96%
Storage Temp	Argon charged
Shipped In	Normal

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 M-sulfanylbenzoic acids and derivatives
        Level7 M-sulfanylbenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
Direct Parent	M-sulfanylbenzoic acids
Alternative Parents	Benzoic acids Thiophenols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Thiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	M-sulfanylbenzoic acid - Benzoic acid - Thiophenol - Benzoyl - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid - 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 m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, 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

Mechanisms of Action

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

Names and Identifiers

Pubchem Sid	488186936
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488186936
IUPAC Name	3-sulfanylbenzoic acid
INCHI	InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
InChIKey	RSFDFESMVAIVKO-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)S)C(=O)O
Isomeric SMILES	C1=CC(=CC(=C1)S)C(=O)O
WGK Germany	3
UN Number	3335
Molecular Weight	154.19
Reaxy-Rn	2573678
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2573678&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
K2228326	Certificate of Analysis	Jul 30, 2022	M101798
K2228327	Certificate of Analysis	Jul 30, 2022	M101798
C1812075	Certificate of Analysis	Jan 20, 2022	M101798
C1812074	Certificate of Analysis	Jan 20, 2022	M101798
D2318133	Certificate of Analysis	Jan 20, 2022	M101798

Chemical and Physical Properties

Solubility	Soluble in Alcohol,Ether
Sensitivity	Air Sensitive
Melt Point(°C)	144-147°C
Molecular Weight	154.190 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	154.009 Da
Monoisotopic Mass	154.009 Da
Topological Polar Surface Area	38.300 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136.000
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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