2,5-Dimethylbenzenethiol - ≥98% , CAS No.4001-61-0

CAS: 4001-61-0 Cat. No.: D101775 Molecular Weight: 138.23 Beilstein Registry Number: 6(4)3170 EC Number: 223-649-3

GRADE & PURITY ≥98%

Synonyms

2,5-Xylenethiol | 2,5-Dimethylbenzenethiol # | DTXSID801009322 | 9-(gamma-Methylaminopropyl)-9,10-dihydro-9,10-ethanoanthracene hydrochloride | DTXSID3063259 | 2,5-dimethylbenzene-1-thiol | EN300-20977 | p-Xylenethiol | 2,5-Dimethylbenzenethiol | 2,5-dime

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2,5-Dimethylbenzenethiol was used in the synthesis of poly(2-dodecanoylsulfanyl-p-phenylenevinylene). It was also used in the synthesis of 1,1,2-trichloro-4-(2,5-dimethylphenylthio)-1-buten-3-yne; 1,1,2,4-tetrachloro-4-(2,5-dimethylphenylthio)-1,3-butadiene and 1,1,2-trichloro-4,4-bis(2,5-dimethylphenylthio)-1,3-butadiene.

Specifications

Synonyms

2, 5-Xylenethiol | 2, 5-Dimethylbenzenethiol # | DTXSID801009322 | 9-(gamma-Methylaminopropyl)-9, 10-dihydro-9, 10-ethanoanthracene hydrochloride | DTXSID3063259 | 2, 5-dimethylbenzene-1-thiol | EN300-20977 | p-Xylenethiol | 2, 5-Dimethylbenzenethiol | 2, 5-dime

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C)S
• IUPAC Name: 2,5-dimethylbenzenethiol
• InChIKey: NHAUBUMQRJWWAT-UHFFFAOYSA-N
• INCHI: 1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C)S
• WGK Germany: 3
• Molecular Weight: 138.23
• Beilstein: 6(4)3170
• Reaxy-Rn: 2040348
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040348&ln=

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: p-Xylenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-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

Data sources

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

Chemical and Physical Properties

• Sensitivity: air sensitive
• Freezing Point(°C): 15 °C
• Refractive Index: 1.5698
• Flash Point(°F): 181.4 °F
• Flash Point(°C): 83 °C
• Boil Point(°C): 126.3°C/50mmHg
• Melt Point(°C): 15 °C
• Molecular Weight: 138.230 g/mol
• XLogP3: 2.800
• 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 Ų
• 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