1-Ethynyl-2,4-dimethoxybenzene , CAS No.77336-36-8

CAS: 77336-36-8 Cat. No.: E1298998 分子式: C₁₀H₁₀O₂ 分子量: 162.18 EC番号: 101-144-8

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: COC1=CC(=C(C=C1)C#C)OC
• IUPAC Name: 1-ethynyl-2,4-dimethoxybenzene
• InChIKey: IVORCBKUUYGUOL-UHFFFAOYSA-N
• INCHI: 1S/C10H10O2/c1-4-8-5-6-9(11-2)7-10(8)12-3/h1,5-7H,2-3H3
• 分子量: 162.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Acetylides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Acetylide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 162.180 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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