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A-Tosyl-(2,4-dichlorobenzyl) isocyanide - 95%, high purity , CAS No.952727-77-4

COA

Grade & Purity:

≥95%

Cas Number: 952727-77-4
Molecular Weight: 340.2
PubChem CID: 2771755
PubChem SID: 504761790

In stock

Item Number

A188654

Grouped product items
SKU	Size	Availability	Price
A188654-250mg	250mg	3	$344.90
A188654-1g	1g	3	$976.90
A188654-5g	5g	2	$3,173.90

Basic Description

Synonyms	952727-77-4 \| a-Tosyl-(2,4-dichlorobenzyl) isocyanide \| 2,4-DICHLORO-1-(ISOCYANO(TOSYL)METHYL)BENZENE \| 2,4-dichloro-1-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene \| MFCD04114807 \| 1-(2,4-DICHLOROPHENYL)-1-TOSYLMETHYL ISOCYANIDE \| (2,4-dichlorophenyl)(isocyano)me
Specifications & Purity	≥95%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Not available
Direct Parent	Tosyl compounds
Alternative Parents	Benzenesulfonyl compounds Dichlorobenzenes Aryl chlorides Sulfones Organic isocyanides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Tosyl compound - Benzenesulfonyl group - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfone - Organic isocyanide - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
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

Pubchem Sid	504761790
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504761790
IUPAC Name	2,4-dichloro-1-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
INCHI	InChI=1S/C15H11Cl2NO2S/c1-10-3-6-12(7-4-10)21(19,20)15(18-2)13-8-5-11(16)9-14(13)17/h3-9,15H,1H3
InChIKey	GPIBEUGOSPSWAE-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)C(C2=C(C=C(C=C2)Cl)Cl)[N+]#[C-]
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)C(C2=C(C=C(C=C2)Cl)Cl)[N+]#[C-]
Molecular Weight	340.2
Reaxy-Rn	10267243
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10267243&ln=

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

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Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
A2303054	Certificate of Analysis	Dec 13, 2022	A188654
C2528172	Certificate of Analysis	Dec 13, 2022	A188654
A2303063	Certificate of Analysis	Dec 13, 2022	A188654
A2303064	Certificate of Analysis	Dec 13, 2022	A188654

Chemical and Physical Properties

Molecular Weight	340.200 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	338.989 Da
Monoisotopic Mass	338.989 Da
Topological Polar Surface Area	46.900 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	500.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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