Phenylacetylene - ≥97% , CAS No.536-74-3

CAS: 536-74-3 Cat. No.: P107030 Formula: C₈H₆ Molecular Weight: 102.13 Beilstein Registry Number: 605461 EC Number: 208-645-1

GRADE & PURITY ≥97%

Synonyms

Phenylethyne | FT-0626367 | NSC4957 | NSC-4957 | InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7 | A829727 | ethynyl benzene | ethynylbenzen | AKOS000269051 | Phenylacetylene, purum, >=97.0% (GC) | ETHYNYL-D-BENZENE | NSC 4957 | 239WSR2IBO | ETHYNYL-BENZENE (PHENY

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Terminal acetylene used in the conversion of nitrones to alkynyl hydroxyl amines in the presence of trimethylaluminum.Phenylacetylene was used in a study to investigate the mechanism of product formation during the palladium-catalysed phenylacetylene oxidative carbonylation reaction.

Specifications

Synonyms

Phenylethyne | FT-0626367 | NSC4957 | NSC-4957 | InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7 | A829727 | ethynyl benzene | ethynylbenzen | AKOS000269051 | Phenylacetylene, purum, >=97.0% (GC) | ETHYNYL-D-BENZENE | NSC 4957 | 239WSR2IBO | ETHYNYL-BENZENE (PHENY

Specifications & Purity

≥97%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508816373
• Canonical Smiles: C#CC1=CC=CC=C1
• IUPAC Name: ethynylbenzene
• InChIKey: UEXCJVNBTNXOEH-UHFFFAOYSA-N
• INCHI: 1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
• Isomeric SMILES: C#CC1=CC=CC=C1
• WGK Germany: 1
• RTECS: DA0780000
• Alternate CAS: 126716-66-3
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 102.13
• Beilstein: 605461
• Reaxy-Rn: 605461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605461&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Immiscible with water.
• Sensitivity: Heat & Light & Moisture & air sensitive.
• Refractive Index: 1.547-1.55
• Flash Point(°F): 80.6 °F
• Flash Point(°C): 31℃
• Boil Point(°C): 142-144°C
• Melt Point(°C): -44.8°C
• Molecular Weight: 102.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 102.047 Da
• Monoisotopic Mass: 102.047 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.500
• 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