Skip to the beginning of the images gallery

2-(Methylsulfonyl)benzonitrile - ≥97%, high purity , CAS No.89942-56-3

COA

Grade & Purity:

≥97%

Cas Number: 89942-56-3
Molecular Weight: 181.21
PubChem CID: 22346290

In stock

Item Number

B730664

Grouped product items
SKU	Size	Availability	Price	Qty
B730664-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$165.90

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	2-methylsulfonylbenzonitrile
INCHI	InChI=1S/C8H7NO2S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5H,1H3
InChIKey	SLNZDFDPYBTIHA-UHFFFAOYSA-N
Smiles	CS(=O)(=O)C1=CC=CC=C1C#N
Isomeric SMILES	CS(=O)(=O)C1=CC=CC=C1C#N
PubChem CID	22346290
Molecular Weight	181.21

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	181.210 g/mol
XLogP3	0.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	181.02 Da
Monoisotopic Mass	181.02 Da
Topological Polar Surface Area	66.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	293.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration

2-(Methylsulfonyl)benzonitrile - ≥97%, high purity , CAS No.89942-56-3

Basic Description