Bis(phenylthio)methane - ≥97% , CAS No.3561-67-9

CAS: 3561-67-9 Cat. No.: B140293 Formula: C₁₃H₁₂S₂ Molecular Weight: 232.36 Beilstein Registry Number: 1874146 EC Number: 222-624-4

GRADE & PURITY ≥97%

Synonyms

1-{[(phenylthio)methyl]thio}benzene|1-methylsulfanyl-2-phenylsulfanyl-benzene|Diphenylthiomethane|[(phenylthio)methylthio]benzene|1,1'-(methanediyldisulfanediyl)dibenzene|4-(phenylcarbonyl)benzoic acid|Bis(phenyithio)methane|Benzophenone, 4,4'-dimethyl-|{[(phenylsulfanyl)methyl]sulfanyl}benzene|1,1'-[Methylenebis(thio)]bis[benzene]|Bis(thiophenoxy)methane|([(Phenylsulfanyl)methyl]sulfanyl)benzene #|Bis(phenylthio)methane|(Methylenebis(thio))bisbenzene|alpha-Chloro-o-tolunitrile|Formaldehyde diphenyl dithioacetal|Formaldehyde bis(phenylthio) acetal|Formaldehyde diphenyl mercaptal|phenylsulfanylmethylsulfanylbenzene|Di(phenylthio)methane|Benzene, 1,1'-[methylenebis(thio)]bis-

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Acyl anion equivalent with some advantages over 1,3-dithiane for the preparation of vinyl sulfides.
It may be used in the synthesis of the following:dihydroxy thioethers; [Cu4I4{μ-PhS2CH2SPh}2]n; [(η5-C5Me5)MCl2(η1-(PhS)2CH2)] (M=Rh, Ir ; C5Me5= pentamethylcyclopentadienyl); 6-deoxy-1,2:3,4-di-O-isopropylidene-α-D-galactoheptodialdo-1,5-pyranose diphenyl dithioacetal.

Specifications

Synonyms

1-{[(phenylthio)methyl]thio}benzene | 1-methylsulfanyl-2-phenylsulfanyl-benzene | Diphenylthiomethane | [(phenylthio)methylthio]benzene | 1,1'-(methanediyldisulfanediyl)dibenzene | 4-(phenylcarbonyl)benzoic acid | Bis(phenyithio)methane | Benzophenone, 4,4'-dimethyl- | {[(phenylsulfanyl)methyl]sulfanyl}benzene | 1,1'-[Methylenebis(thio)]b Show more

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

508812721

Canonical Smiles

C1=CC=C(C=C1)SCSC2=CC=CC=C2

IUPAC Name

phenylsulfanylmethylsulfanylbenzene

InChIKey

ZHUPZVIALZHGGP-UHFFFAOYSA-N

INCHI

1S/C13H12S2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2

Isomeric SMILES

C1=CC=C(C=C1)SCSC2=CC=CC=C2

WGK Germany

3

Molecular Weight

232.36

Beilstein

1874146

Reaxy-Rn

1874146

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1874146&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Dithioacetals Sulfenyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Thioacetal - Sulfenyl compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 194°C/8mmHg
• Melt Point(°C): 36.0-38.0℃
• Molecular Weight: 232.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 232.038 Da
• Monoisotopic Mass: 232.038 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 140.000
• 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