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3-Chloro-2-methylphenyl Methylsulfide - 98%, high purity , CAS No.82961-52-2

COA

Grade & Purity:

≥98%

Cas Number: 82961-52-2
Molecular Weight: 172.68
PubChem CID: 14801176

In stock

Item Number

C492053

Grouped product items
SKU	Size	Availability	Price
C492053-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$37.90
C492053-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$145.90
C492053-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$553.90

Basic Description

Synonyms	3-Chloro-2-methylphenyl methyl sulfide \| 82961-52-2 \| 2-Methyl-3-chlorothioanisole \| (3-chloro-2-methylphenyl)(methyl)sulfane \| 1-chloro-2-methyl-3-methylsulfanylbenzene \| Benzene,1-chloro-2-methyl-3-(methylthio)- \| 1-CHLORO-2-METHYL-3-(METHYLSULFANYL)BENZENE \| Benzene
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Thioethers
    - Subclass Aryl thioethers

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Aryl thioethers
Alternative Parents	Thiophenol ethers Toluenes Chlorobenzenes Alkylarylthioethers Aryl chlorides Sulfenyl compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aryl thioether - Thiophenol ether - Alkylarylthioether - Toluene - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Sulfenyl compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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	1-chloro-2-methyl-3-methylsulfanylbenzene
INCHI	InChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKey	QNMYJMZVOFQIRD-UHFFFAOYSA-N
Smiles	CC1=C(C=CC=C1Cl)SC
Isomeric SMILES	CC1=C(C=CC=C1Cl)SC
Molecular Weight	172.68
Reaxy-Rn	4378647
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4378647&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	172.680 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	172.011 Da
Monoisotopic Mass	172.011 Da
Topological Polar Surface Area	25.300 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	105.000
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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