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Sodium 2-Chlorotoluene-4-sulfonate - >95.0%(T), high purity , CAS No.5138-91-0

COA

Grade & Purity:

≥95%(T)

Cas Number: 5138-91-0
Molecular Weight: 228.62
MDL number: MFCD00053619
PubChem CID: 23678886

In stock

Item Number

S161155

Grouped product items
SKU	Size	Availability	Price
S161155-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$12.90
S161155-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$49.90
S161155-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$177.90
S161155-500g	500g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$326.90

View related series

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

Basic Description

Synonyms	AKOS027327426 \| Sodium3-Chloro-4-methylbenzenesulfonate \| A871295 \| sodium;3-chloro-4-methylbenzenesulfonate \| EINECS 225-901-8 \| sodium 3-chloro-4-methylbenzene-1-sulfonate \| Sodium 3-Chloro-4-methylbenzenesulfonate \| Sodium 3-chlorotoluene-4-sulfonate \|
Specifications & Purity	≥95%(T)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	p-Methylbenzenesulfonates
Alternative Parents	Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Toluenes Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids Organic metal halides Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-methylbenzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic metal halide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Organosulfur compound - Organochloride - Organohalogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
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	sodium;3-chloro-4-methylbenzenesulfonate
INCHI	InChI=1S/C7H7ClO3S.Na/c1-5-2-3-6(4-7(5)8)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKey	FQFDFCOTXFCZMB-UHFFFAOYSA-M
Smiles	CC1=C(C=C(C=C1)S(=O)(=O)[O-])Cl.[Na+]
Isomeric SMILES	CC1=C(C=C(C=C1)S(=O)(=O)[O-])Cl.[Na+]
PubChem CID	23678886
Molecular Weight	228.62
Reaxy-Rn	13439298

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

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

Analytical Chart:

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Lot Number	Certificate Type	Date	Item
E2421215	Certificate of Analysis	Apr 10, 2024	S161155

Chemical and Physical Properties

Molecular Weight	228.630 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	227.962 Da
Monoisotopic Mass	227.962 Da
Topological Polar Surface Area	65.600 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	249.000
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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