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2,5-Dichlorobenzenethiol - 98%, high purity , CAS No.5858-18-4

COA

Grade & Purity:

≥98%

Cas Number: 5858-18-4
Molecular Weight: 179.07
Beilstein Registry Number: 6(4)1617
EC Number: 227-486-9
MDL number: MFCD00004831
PubChem CID: 79965
PubChem SID: 504755428

In stock

Item Number

D101770

Grouped product items
SKU	Size	Availability	Price
D101770-1g	1g	3	$11.90
D101770-5g	5g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$43.90
D101770-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$168.90
D101770-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$605.90

Basic Description

Synonyms	PS-8553 \| 2,5-Dichloro thiophenol \| 2,5-Dichlorobenzenethiol, 98% \| Thiophenol,5-dichloro- \| AKOS001387664 \| H11785 \| NSC 49350 \| W-105379 \| 2,5-dichlorobenzene-1-thiol \| EINECS 227-486-9 \| Z56941088 \| AC-10696 \| NSC49350 \| NSC-49350 \| Thiophenol, 2,5-dic
Specifications & Purity	≥98%
Storage Temp	Argon charged
Shipped In	Normal
Product Description	2,5-Dichlorobenzenethiol may be used in the synthesis of radiolabeled alkyl aryl ethers and sulphides via phase transfer catalysis and chlorinated biphenyl methylsulfonyl metabolites.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes
      - Level5 Chlorobenzenes
        Level6 Dichlorobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Chlorobenzenes
Direct Parent	Dichlorobenzenes
Alternative Parents	Thiophenols Aryl chlorides Thiols Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Thiophenol - 1,4-dichlorobenzene - Aryl halide - Aryl chloride - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
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	504755428
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504755428
IUPAC Name	2,5-dichlorobenzenethiol
INCHI	InChI=1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey	QIULLHZMZMGGFH-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1Cl)S)Cl
Isomeric SMILES	C1=CC(=C(C=C1Cl)S)Cl
WGK Germany	3
UN Number	2810
Molecular Weight	179.07
Beilstein	6(4)1617
Reaxy-Rn	2042866
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042866&ln=

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

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

Analytical Chart:

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7 results found

Lot Number	Certificate Type	Date	Item
L1721069	Certificate of Analysis	Feb 08, 2025	D101770
E2424071	Certificate of Analysis	Dec 11, 2023	D101770
L1721068	Certificate of Analysis	May 08, 2023	D101770
C2223720	Certificate of Analysis	Feb 22, 2022	D101770
C2223708	Certificate of Analysis	Feb 22, 2022	D101770
C2223736	Certificate of Analysis	Feb 22, 2022	D101770
C2223719	Certificate of Analysis	Feb 22, 2022	D101770

Chemical and Physical Properties

Sensitivity	Air sensitive.
Refractive Index	1.6
Flash Point(°F)	235.4 °F
Flash Point(°C)	113 °C
Boil Point(°C)	112-116°C/50mmHg
Melt Point(°C)	22 °C
Molecular Weight	179.070 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	177.941 Da
Monoisotopic Mass	177.941 Da
Topological Polar Surface Area	1.000 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	97.100
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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