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2-(Methylthio)benzoic acid - 98%, high purity , CAS No.3724-10-5

COA

Grade & Purity:

≥98%

Cas Number: 3724-10-5
Molecular Weight: 168.21
Beilstein Registry Number: 10(4)273
EC Number: MFCD00029934
MDL number: MFCD00029934
PubChem CID: 19498

In stock

Item Number

M101853

Grouped product items
SKU	Size	Availability	Price
M101853-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$20.90
M101853-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$81.90
M101853-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$246.90

View related series

carboxylic acid (2098) Non heterocyclic block (8163)

Basic Description

Synonyms	2-(Methylsulfanyl)benzoic acid # \| AB01328835-02 \| o-(Methylthio)benzoic acid \| SY048265 \| BBL100116 \| FD7329 \| carboxythioanisole \| NSC 221934 \| HMS1410E07 \| BENZOIC ACID, o-(METHYLTHIO)- \| 2-methylthiobezoic acid \| 2-(Methylthio)benzoic acid \| NCGC00337
Specifications & Purity	≥98%
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 O-sulfanylbenzoic acids and derivatives
        Level7 O-sulfanylbenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
Direct Parent	O-sulfanylbenzoic acids
Alternative Parents	Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	O-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Vinylogous thioester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, 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

Names and Identifiers

IUPAC Name	2-methylsulfanylbenzoic acid
INCHI	InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey	LWJQGKJCZOGGPJ-UHFFFAOYSA-N
Smiles	CSC1=CC=CC=C1C(=O)O
Isomeric SMILES	CSC1=CC=CC=C1C(=O)O
WGK Germany	3
RTECS	DH4390000
Molecular Weight	168.21
Beilstein	10(4)273
Reaxy-Rn	972385
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972385&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.

2 results found

Lot Number	Certificate Type	Date	Item
K1821112	Certificate of Analysis	Sep 19, 2022	M101853
I1418095	Certificate of Analysis	Jul 11, 2022	M101853

Chemical and Physical Properties

Solubility	Soluble in Methanol
Melt Point(°C)	169-173°C
Molecular Weight	168.210 g/mol
XLogP3	2.000
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	62.600 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	147.000
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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