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

CAS: 766-82-5 Cat. No.: E107733 Formule: C₉H₈ Poids moléculaire: 116.16 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488187887
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187887
• Sourires canoniques: 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
• Isomères SMILES: CC1=CC(=CC=C1)C#C
• WGK Allemagne: 3
• Numéro ONU: 1993
• Poids moléculaire: 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
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Indice de réfraction: 1.544
• Point d'éclair (°F): 77 °F
• Point d'éclair (°C): 25 °C
• Point d'ébullition (°C): 170-175°C
• Poids moléculaire: 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

Références

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]