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2-(Ethylsulfonyl)aniline - ≥95%, high purity , CAS No.31596-87-9

COA

Grade & Purity:

≥95%

Cas Number: 31596-87-9
PubChem CID: 12646362

In stock

Item Number

A726994

Grouped product items
SKU	Size	Availability	Price	Qty
A726994-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$224.90
A726994-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$672.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonyl compounds
Alternative Parents	Aniline and substituted anilines Sulfones Primary amines Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonyl group - Aniline or substituted anilines - Sulfonyl - Sulfone - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
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-ethylsulfonylaniline
INCHI	InChI=1S/C8H11NO2S/c1-2-12(10,11)8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
InChIKey	SIIUERHMYOPFQH-UHFFFAOYSA-N
Smiles	CCS(=O)(=O)C1=CC=CC=C1N
Isomeric SMILES	CCS(=O)(=O)C1=CC=CC=C1N
Alternate CAS	31596-87-9
PubChem CID	12646362

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	185.250 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	185.051 Da
Monoisotopic Mass	185.051 Da
Topological Polar Surface Area	68.500 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	230.000
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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