3-Ethynyltoluene - ≥97% , CAS No.766-82-5

CAS: 766-82-5 Cat. No.: E107733 Fórmula: C₉H₈ Peso molecular: 116.16 Número EC: 628-378-8

GRADE & PURITY ≥97%

Synonyms

3'-METHYLPHENYL ACETYLENE | RENYIDZOAFFNHC-UHFFFAOYSA- | PS-4892 | EN300-103708 | Benzene,1-ethynyl-3-methyl- | m-Tolylacetylene | A9719 | 3-tolylacetylene | 3-Ethynyltoluene | InChI=1/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3 | Q-102462 | 3-Ethynyltoluene, 9

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

3'-METHYLPHENYL ACETYLENE | RENYIDZOAFFNHC-UHFFFAOYSA- | PS-4892 | EN300-103708 | Benzene,1-ethynyl-3-methyl- | m-Tolylacetylene | A9719 | 3-tolylacetylene | 3-Ethynyltoluene | InChI=1/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3 | Q-102462 | 3-Ethynyltoluene, 9

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488187887
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187887
• Sonrisas canónicas: CC1=CC(=CC=C1)C#C
• IUPAC Name: 1-ethynyl-3-methylbenzene
• InChIKey: RENYIDZOAFFNHC-UHFFFAOYSA-N
• INCHI: 1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
• Isómeros SMILES: CC1=CC(=CC=C1)C#C
• WGK Alemania: 3
• Número ONU: 1993
• Peso molecular: 116.16
• Reaxy-Rn: 2038007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2038007&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

Propiedades químicas y físicas

• Sensibilidad: Air Sensitive
• Índice de refracción: 1.544
• Punto de inflamación (°F): 77 °F
• Punto de inflamación (°C): 25 °C
• Punto de ebullición (°C): 170-175°C
• Peso molecular: 116.160 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 116.063 Da
• Monoisotopic Mass: 116.063 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 126.000
• 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

Referencias

1. Qingxia Zhu, Xiaowen Lu, Siqi Ji, Honghong Li, Jun Wang, Zhijun Li.  (2021)  Fully exposed cobalt nanoclusters anchored on nitrogen-doped carbon synthesized by a host-guest strategy for semi-hydrogenation of phenylacetylene.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2021.11.021]

2. Zhijun Li, Qinghui Ren, Xuexia Wang, Wenxing Chen, Leipeng Leng, Mingyang Zhang, J. Hugh Horton, Bo Liu, Qian Xu, Wei Wu, Jun Wang.  (2021)  Highly Active and Stable Palladium Single-Atom Catalyst Achieved by a Thermal Atomization Strategy on an SBA-15 Molecular Sieve for Semi-Hydrogenation Reactions.  ACS Applied Materials & Interfaces,      [PMID:33412851] [10.1021/acsami.0c17570]