4-Ethynyl-1,2-dimethylbenzene - ≥95% , CAS No.860178-73-0

CAS: 860178-73-0 Cat. No.: E1008486 分子式: C₁₀H₁₀ 分子量: 130.190 EC番号: 972-089-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC1=C(C=C(C=C1)C#C)C
• IUPAC Name: 4-ethynyl-1,2-dimethylbenzene
• InChIKey: FWYDCEPXDOGJOX-UHFFFAOYSA-N
• INCHI: 1S/C10H10/c1-4-10-6-5-8(2)9(3)7-10/h1,5-7H,2-3H3
• 分子量: 130.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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

化学的性質と物理的性質

• 分子量: 130.190 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 130.078 Da
• Monoisotopic Mass: 130.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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