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4-(Phenylsulfonyl)benzonitrile - ≥97%, high purity , CAS No.28525-13-5

COA

Grade & Purity:

≥97%

Cas Number: 28525-13-5
Molecular Weight: 243.28
PubChem CID: 12273800

In stock

Item Number

B691253

Grouped product items
SKU	Size	Availability	Price	Qty
B691253-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$279.90
B691253-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$727.90

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	Benzonitriles Sulfones Nitriles Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonyl group - Benzonitrile - Sulfonyl - Sulfone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - 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	4-(benzenesulfonyl)benzonitrile
INCHI	InChI=1S/C13H9NO2S/c14-10-11-6-8-13(9-7-11)17(15,16)12-4-2-1-3-5-12/h1-9H
InChIKey	LJGXGJNDLQYPQK-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C#N
Isomeric SMILES	C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C#N
PubChem CID	12273800
Molecular Weight	243.28

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	243.280 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	243.035 Da
Monoisotopic Mass	243.035 Da
Topological Polar Surface Area	66.300 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	387.000
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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4-(Phenylsulfonyl)benzonitrile - ≥97%, high purity , CAS No.28525-13-5

Basic Description