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Methyl-p-toluenesulfonate - reagent grade,96.0%, high purity , CAS No.80-48-8

8 Citations

COA

Grade & Purity:

≥96%

Cas Number: 80-48-8
Molecular Weight: 186.23
Beilstein Registry Number: 609209
EC Number: 201-283-5
MDL number: MFCD00008417
PubChem CID: 6645
PubChem SID: 488180119

In stock

Item Number

M105176

Grouped product items
SKU	Size	Availability	Price
M105176-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$18.90
M105176-100g	100g	4	$64.90
M105176-500g	500g	1	$67.90

View related series

Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

Synonyms	methyl-4-methylbenzenesulfonate \| MFCD00069406 \| NSC406335 \| NSC-406335 \| p-Methylbenzenesulfonate methyl ester \| AKOS008938769 \| METHYL P-METHYLBENZENESULFONATE \| Tox21_303790 \| EINECS 201-283-5 \| METHYL 4-TOLUENE SULFONATE [HSDB] \| p-Toluolsulfonsaeure
Specifications & Purity	CP, ≥96%
Shipped In	Normal
Grade	CP

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonate esters
Alternative Parents	p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488180119
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488180119
IUPAC Name	methyl 4-methylbenzenesulfonate
INCHI	InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
InChIKey	VUQUOGPMUUJORT-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)OC
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)OC
WGK Germany	3
RTECS	XT7000000
UN Number	3261
Molecular Weight	186.23
Beilstein	609209
Reaxy-Rn	609209
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=609209&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

11 results found

Lot Number	Certificate Type	Date	Item
C2110187	Certificate of Analysis	Jul 18, 2024	M105176
C2110186	Certificate of Analysis	Jul 18, 2024	M105176
C2110189	Certificate of Analysis	Jul 18, 2024	M105176
B2303854	Certificate of Analysis	Feb 11, 2023	M105176
C1901052	Certificate of Analysis	Dec 12, 2022	M105176
I2202378	Certificate of Analysis	Sep 08, 2022	M105176
I2202443	Certificate of Analysis	Sep 07, 2022	M105176
I2202377	Certificate of Analysis	Sep 07, 2022	M105176
J1822103	Certificate of Analysis	Aug 11, 2022	M105176
A2221033	Certificate of Analysis	Feb 21, 2022	M105176
A2218063	Certificate of Analysis	Feb 21, 2022	M105176

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Chemical and Physical Properties

Sensitivity	Moisture Sensitive
Freezing Point(°C)	25 °C
Refractive Index	1.5162-1.5182
Flash Point(°F)	305°F
Flash Point(°C)	152 °C
Boil Point(°C)	292°C
Melt Point(°C)	24-30°C
Molecular Weight	186.230 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	186.035 Da
Monoisotopic Mass	186.035 Da
Topological Polar Surface Area	51.800 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	219.000
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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