1,3,5-Benzenetrithiol - ≥97% , CAS No.38004-59-0

CAS: 38004-59-0 Cat. No.: B152762 Summenformel: C₆H₆S₃ Molekulargewicht: 174.29 Beilstein Registry Number: 6(4)7372 EG-Nummer: 678-176-9

GRADE & PURITY ≥97%

Synonyms

1,3,5-Trimercaptobenzene | Benzene-1,3,5-trithiol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

1,3,5-Trimercaptobenzene | Benzene-1,3,5-trithiol

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528753701

Kanonisches Lächeln

C1=C(C=C(C=C1S)S)S

IUPAC Name

benzene-1,3,5-trithiol

InChIKey

KXCKKUIJCYNZAE-UHFFFAOYSA-N

INCHI

1S/C6H6S3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H

Isomere SMILES

C1=C(C=C(C=C1S)S)S

Molekulargewicht

174.29

Beilstein

6(4)7372

Reaxy-Rn

2961275

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2961275&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: Benzene and substituted derivatives Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Acetone
• Empfindlichkeit: Air Sensitive,Heat Sensitive
• Schmelzpunkt (°C): 60 °C
• Molekulargewicht: 174.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 173.963 Da
• Monoisotopic Mass: 173.963 Da
• Topological Polar Surface Area: 3.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 63.300
• 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