3,4-Dimethylbenzenethiol - ≥96% , CAS No.18800-53-8

CAS: 18800-53-8 Cat. No.: D130835 Fórmula: C₈H₁₀S Peso molecular: 138.23 Beilstein Registry Number: 6(4)3108 Número CE: 242-587-8

GRAU & PUREZA ≥96%

Synonyms

3,4-Dimethylbenzenethiol|18800-53-8|3,4-Dimethylthiophenol|Benzenethiol, 3,4-dimethyl-|3,4-Xylenethiol|3,4-dimethylbenzene-1-thiol|L4F41SS351|o-Xylene-4-thiol|4-Mercapto-o-xylene|EINECS 242-587-8|MFCD00010023|4-Methylthio-M-Cresol|3,4-dimethyl-thiophenol|

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

3,4-Dimethylbenzenethiol | 18800-53-8 | 3,4-Dimethylthiophenol | Benzenethiol, 3,4-dimethyl- | 3,4-Xylenethiol | 3,4-dimethylbenzene-1-thiol | L4F41SS351 | o-Xylene-4-thiol | 4-Mercapto-o-xylene | EINECS 242-587-8 | MFCD00010023 | 4-Methylthio-M-Cresol | 3,4-dimethyl-thiophenol |

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

Pubchem Sid

504755903

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755903

Sorrisos canónicos

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

SMILES isoméricas

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

WGK Alemanha

3

Peso molecular

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
    • Classe Thiophenols

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

Propriedades químicas e físicas

• Índice de refração: 1.5736
• Ponto de inflamação (°F): 194 °F
• Ponto de inflamação (°C): 90 °C
• Ponto de ebulição (°C): 218°C
• Peso molecular: 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