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Woodward's Reagent K - 98%, high purity , CAS No.4156-16-5

COA

Grade & Purity:

≥98%

Cas Number: 4156-16-5
Molecular Weight: 253.27
Beilstein Registry Number: 4149224
EC Number: 223-988-7
MDL number: MFCD00012128
PubChem CID: 77804

In stock

Item Number

W111795

Grouped product items
SKU	Size	Availability	Price	Qty
W111795-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$186.90

Discover Woodward's Reagent K by Aladdin Scientific in 98% for only $186.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	2-Ethyl-5-(3-sulfophenyl)isoxazolium inner salt \| NSC-82643 \| EINECS 223-988-7 \| 3-(2-ethylisoxazol-2-ium-5-yl)benzenesulfonate \| MFCD00012128 \| NEPIS \| UNII-3BN309R76H \| Woodward's Reagent K \| 3-(2-Ethyl-2H-isoxazol-1-ium-5-yl)benzenesulfonate \| A825592
Specifications & Purity	≥98%
Storage Temp	Desiccated
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	Benzenesulfonic acids and derivatives
Alternative Parents	Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Azole - Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid - Sulfonyl - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
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	3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonate
INCHI	InChI=1S/C11H11NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8H,2H2,1H3
InChIKey	MWOOKDULMBMMPN-UHFFFAOYSA-N
Smiles	CC[N+]1=CC=C(O1)C2=CC(=CC=C2)S(=O)(=O)[O-]
Isomeric SMILES	CC[N+]1=CC=C(O1)C2=CC(=CC=C2)S(=O)(=O)[O-]
WGK Germany	3
PubChem CID	77804
Molecular Weight	253.27
Beilstein	4149224

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)	216-219°C
Molecular Weight	253.280 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	253.041 Da
Monoisotopic Mass	253.041 Da
Topological Polar Surface Area	82.600 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	338.000
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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