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2-(p-Tolyl)-1,3-dithiane - 98%, high purity , CAS No.56637-44-6

COA

Grade & Purity:

≥98%

Cas Number: 56637-44-6
Molecular Weight: 210.35
MDL number: MFCD01729789
PubChem CID: 4096585
PubChem SID: 488194685

In stock

Item Number

P405109

Grouped product items
SKU	Size	Availability	Price	Qty
P405109-1g	1g	6	$49.90
P405109-5g	5g	5	$176.90

Basic Description

Synonyms	CS-0453659 \| DTXSID90399273 \| JO52940000 \| m-Dithiane, 2-(p-tolyl)- \| 2-(p-Tolyl)-m-dithiane \| NIOSH/JO5294000 \| AL-182/11625003 \| MFCD01729789 \| T3887 \| 1,3-Dithiane, 2-(4-methylphenyl)- \| SCHEMBL9271980 \| D95445 \| 2-(p-Tolyl)-1,3-dithiane \| AKOS02432121
Specifications & Purity	≥98%
Storage Temp	Argon charged

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	Toluenes
Alternative Parents	Dithianes Dithioacetals Dialkylthioethers Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Toluene - 1,3-dithiane - Thioacetal - Organoheterocyclic compound - Dialkylthioether - Thioether - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

Pubchem Sid	488194685
IUPAC Name	2-(4-methylphenyl)-1,3-dithiane
INCHI	InChI=1S/C11H14S2/c1-9-3-5-10(6-4-9)11-12-7-2-8-13-11/h3-6,11H,2,7-8H2,1H3
InChIKey	BPAHUGKAEMGTSH-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)C2SCCCS2
Isomeric SMILES	CC1=CC=C(C=C1)C2SCCCS2
PubChem CID	4096585
Molecular Weight	210.35
Reaxy-Rn	1368830

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

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

Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
E2306966	Certificate of Analysis	Apr 03, 2023	P405109
E2306940	Certificate of Analysis	Apr 03, 2023	P405109
E2306941	Certificate of Analysis	Apr 03, 2023	P405109
E2306953	Certificate of Analysis	Apr 03, 2023	P405109

Chemical and Physical Properties

Sensitivity	Air Sensitive
Melt Point(°C)	92 °C
Molecular Weight	210.400 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	210.054 Da
Monoisotopic Mass	210.054 Da
Topological Polar Surface Area	50.600 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	144.000
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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