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

CAS: 536-74-3 Cat. No.: P107030 Fórmula: C₈H₆ Peso molecular: 102.13 Beilstein Registry Number: 605461 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

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

Enviado en

Wet ice,FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 508816373
• Sonrisas canónicas: 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
• Isómeros SMILES: C#CC1=CC=CC=C1
• WGK Alemania: 1
• RTECS: DA0780000
• CAS alternativo: 126716-66-3
• Número ONU: 2920
• Grupo de embalaje: II
• Peso molecular: 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
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Immiscible with water.
• Sensibilidad: Heat & Light & Moisture & air sensitive.
• Índice de refracción: 1.547-1.55
• Punto de inflamación (°F): 80.6 °F
• Punto de inflamación (°C): 31℃
• Punto de ebullición (°C): 142-144°C
• Punto de fusión (°C): -44.8°C
• Peso molecular: 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