2,6-Dimethylbenzenethiol - ≥98% , CAS No.118-72-9

CAS: 118-72-9 Cat. No.: D103093 Summenformel: C₈H₁₀S Molekulargewicht: 138.23 EG-Nummer: 204-272-3

GRADE & PURITY ≥98%

Synonyms

FEMA 3666 | 2,6-Xylenethiol | UNII-3A223G78P4 | 2,6-Dimethylbenzenethiol, 95% | AS-58173 | 2,6-Dimethylbenzenethiol | 2,6-Dimethyl-benzenethiol | FEMA No. 3666 | J-507525 | AKOS006223922 | 2,6-dimethyl thiophenol | SCHEMBL191201 | MFCD00010021 | m-Xylene-

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyme

FEMA 3666 | 2,6-Xylenethiol | UNII-3A223G78P4 | 2,6-Dimethylbenzenethiol, 95% | AS-58173 | 2,6-Dimethylbenzenethiol | 2,6-Dimethyl-benzenethiol | FEMA No. 3666 | J-507525 | AKOS006223922 | 2,6-dimethyl thiophenol | SCHEMBL191201 | MFCD00010021 | m-Xylene-

Spezifikationen & Reinheit

≥98%

Storage

Room temperature,Argon charged,Desiccated

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504753743
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753743
• Kanonisches Lächeln: CC1=C(C(=CC=C1)C)S
• IUPAC Name: 2,6-dimethylbenzenethiol
• InChIKey: QCLJODDRBGKIRW-UHFFFAOYSA-N
• INCHI: 1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
• Isomere SMILES: CC1=C(C(=CC=C1)C)S
• WGK Deutschland: 2
• UN-Nummer: 2810
• Molekulargewicht: 138.23
• Reaxy-Rn: 1099405
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099405&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: m-Xylenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Xylene - Thiophenol - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Hygroscopic;Air sensitive
• Brechungsindex: 1.5739-1.5759
• Flammpunkt (°F): 186.8 °F
• Flammpunkt (°C): 85 °C
• Siedepunkt (°C): 76°C
• Molekulargewicht: 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: 80.600
• 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

Referenzen

1. Xiao-Na Zhu, Jie Li, Gao-Lin Qiu, Lin Wang, Chen Lu, Yi-Ge Guo, Ke-Xin Yang, Fang Cai, Tao Xu, Ti-Fei Yuan, Ji Hu.  (2023)  Propofol exerts anti-anhedonia effects via inhibiting the dopamine transporter.  NEURON,      [PMID:36917979] [10.1016/j.neuron.2023.02.017]