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

CAS: 4001-61-0 Cat. No.: D101775 Formule: (CH₃)₂C₆H₃SH Poids moléculaire: 138.23 Beilstein Registry Number: 6(4)3170 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528755565
• Sourires canoniques: 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
• Isomères SMILES: CC1=CC(=C(C=C1)C)S
• WGK Allemagne: 3
• Poids moléculaire: 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
    • Classe Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: air sensitive
• Point de congélation (°C): 15 °C
• Indice de réfraction: 1.5698
• Point d'éclair (°F): 181.4 °F
• Point d'éclair (°C): 83 °C
• Point d'ébullition (°C): 126.3°C/50mmHg
• Point de fusion (°C): 15 °C
• Poids moléculaire: 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