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

CAS: 18800-53-8 Cat. No.: D101776 分子式: C₈H₁₀S 分子量: 138.23 Beilstein Registry Number: 6(4)3108 EC番号: 242-587-8

GRADE & PURITY ≥98%

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

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

508808650

カノニカル・スマイル

CC1=C(C=C(C=C1)S)C

IUPAC Name

3,4-dimethylbenzenethiol

InChIKey

IDKCKPBAFOIONK-UHFFFAOYSA-N

INCHI

1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

異性体SMILES

CC1=C(C=C(C=C1)S)C

WGKドイツ

3

分子量

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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 屈折率: 1.5736
• 引火点（°F）: 194 °F
• 引火点（°C）: 90 °C
• 沸点（°C）: 218°C
• 分子量: 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 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