Phenyl propargyl sulfide - ≥97% , CAS No.5651-88-7

CAS: 5651-88-7 Cat. No.: P101830 Molecular Weight: 148.22 EC Number: 628-351-0

GRADE & PURITY ≥97%

Synonyms

DTXSID60399689 | Phenyl2-propynylsulfide | J-620010 | Phenyl propargyl sulfide, 97% | J-523937 | Phenylpropargylsulfide | 2-(Phenylthio)-1-propyne | A8098 | phenyl(prop-2-ynyl)sulfane | (prop-2-yn-1-ylsulfanyl)benzene | bis(3-phenylprop-2-ynyl)sulfane | S

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID60399689 | Phenyl2-propynylsulfide | J-620010 | Phenyl propargyl sulfide, 97% | J-523937 | Phenylpropargylsulfide | 2-(Phenylthio)-1-propyne | A8098 | phenyl(prop-2-ynyl)sulfane | (prop-2-yn-1-ylsulfanyl)benzene | bis(3-phenylprop-2-ynyl)sulfane | S

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194711
• Canonical Smiles: C#CCSC1=CC=CC=C1
• IUPAC Name: prop-2-ynylsulfanylbenzene
• InChIKey: HXKVNRKJSSHQQY-UHFFFAOYSA-N
• INCHI: 1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
• Isomeric SMILES: C#CCSC1=CC=CC=C1
• WGK Germany: 3
• Molecular Weight: 148.22
• Reaxy-Rn: 1929943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1929943&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 Sulfenyl compounds Acetylides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Acetylide - 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

• Refractive Index: 1.593
• Flash Point(°F): 208.4 °F
• Flash Point(°C): 98 °C
• Boil Point(°C): 74°C/0.4mmHg
• Molecular Weight: 148.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.035 Da
• Monoisotopic Mass: 148.035 Da
• Topological Polar Surface Area: 25.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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