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

CAS: 18800-53-8 Cat. No.: D130835 Formula: C₈H₁₀S Peso molecolare: 138.23 Beilstein Registry Number: 6(4)3108 Numero EC: 242-587-8

QUALITÀ & PUREZZA ≥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

Specifiche

Sinonimi

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 |

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

Pubchem Sid

504755903

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.5736
• Punto di infiammabilità (°F): 194 °F
• Punto di infiammabilità (°C): 90 °C
• Punto di ebollizione (°C): 218°C
• Peso molecolare: 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