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Sodium 2-chloro-6-((4，6-dimethoxypyrimidin-2-yl)thio)benzoate - ≥97%, high purity , CAS No.123343-16-8

COA

Grade & Purity:

≥97%

Cas Number: 123343-16-8
Molecular Weight: 348.74
MDL number: MFCD04112620
PubChem CID: 23682187

In stock

Item Number

S768742

Grouped product items
SKU	Size	Availability	Price	Qty
S768742-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$19.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Protected from light,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Benzoic acids
        Level6 2-pyrimidinylthiobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzoic acids
Direct Parent	2-pyrimidinylthiobenzoic acids
Alternative Parents	Diarylthioethers 2-halobenzoic acids Halobenzoic acids O-sulfanylbenzoic acids Thiophenol ethers 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Vinylogous thioesters Pyrimidines and pyrimidine derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Organic metal halides Sulfenyl compounds Azacyclic compounds Organic oxides Organic sodium salts Organic zwitterions Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2-pyrimidinylthiobenzoic acid - Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Aryl thioether - Thiophenol ether - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Alkyl aryl ether - Vinylogous thioester - Pyrimidine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid salt - Azacycle - Organic metal halide - Organic alkali metal salt - Carboxylic acid - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Carboxylic acid derivative - Organopnictogen compound - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organic sodium salt - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 2-pyrimidinylthiobenzoic acids. These are benzoic acids that carry a 2-thiopyrimidine at the 2-position of the benzene ring.
External Descriptors	Benzoic acid herbicides
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	sodium;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
INCHI	InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1
InChIKey	CNILNQMBAHKMFS-UHFFFAOYSA-M
Smiles	COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+]
Isomeric SMILES	COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)[O-])OC.[Na+]
PubChem CID	23682187
Molecular Weight	348.74

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	233-234°C
Molecular Weight	348.740 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	347.995 Da
Monoisotopic Mass	347.995 Da
Topological Polar Surface Area	110.000 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	357.000
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	2

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