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3,4-Dimethylbenzenethiol - 98%, high purity , CAS No.18800-53-8

COA

Grade & Purity:

≥98%

Cas Number: 18800-53-8
Molecular Weight: 138.23
Beilstein Registry Number: 6(4)3108
EC Number: 242-587-8
MDL number: MFCD00010023
PubChem CID: 87799

In stock

Item Number

D101776

Grouped product items
SKU	Size	Availability	Price
D101776-1g	1g	3	$38.90
D101776-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$111.90
D101776-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$478.90

Basic Description

Synonyms	4-Methylthio-M-Cresol \| DTXSID4066418 \| 3-methyl 4-methylthiophenol \| HMS1783E03 \| SCHEMBL91378 \| UNII-L4F41SS351 \| 3,4-Xylenethiol \| Benzenethiol, 3,4-dimethyl- \| L4F41SS351 \| o-Xylene-4-thiol \| 3,4-Dimethylbenzenethiol, 98% \| 4-Mercapto-o-xylene \| EINEC
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Thiophenols

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Thiophenols
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thiophenols
Alternative Parents	o-Xylenes Thiols Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	O-xylene - Xylene - Thiophenol - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur 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

IUPAC Name	3,4-dimethylbenzenethiol
INCHI	InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
InChIKey	IDKCKPBAFOIONK-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)S)C
Isomeric SMILES	CC1=C(C=C(C=C1)S)C
WGK Germany	3
Molecular Weight	138.23
Beilstein	6(4)3108
Reaxy-Rn	2040353
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040353&ln=

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

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

Analytical Chart:

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15 results found

Lot Number	Certificate Type	Date	Item
D2525192	Certificate of Analysis	Mar 14, 2025	D101776
D2525193	Certificate of Analysis	Mar 14, 2025	D101776
D2525194	Certificate of Analysis	Mar 14, 2025	D101776
E2430212	Certificate of Analysis	May 22, 2024	D101776
E2430214	Certificate of Analysis	May 22, 2024	D101776
E2430242	Certificate of Analysis	May 22, 2024	D101776
E2430215	Certificate of Analysis	May 22, 2024	D101776
E2430213	Certificate of Analysis	May 22, 2024	D101776
E2430243	Certificate of Analysis	May 22, 2024	D101776
H2120236	Certificate of Analysis	May 12, 2023	D101776
H2208033	Certificate of Analysis	Mar 04, 2022	D101776
C2211563	Certificate of Analysis	Mar 04, 2022	D101776
C2211567	Certificate of Analysis	Mar 04, 2022	D101776
C2211568	Certificate of Analysis	Mar 04, 2022	D101776
C2211566	Certificate of Analysis	Mar 04, 2022	D101776

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Chemical and Physical Properties

Refractive Index	1.5736
Flash Point(°F)	194 °F
Flash Point(°C)	90 °C
Boil Point(°C)	218°C
Molecular Weight	138.230 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	138.05 Da
Monoisotopic Mass	138.05 Da
Topological Polar Surface Area	1.000 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	90.600
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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