Cas no 269086-09-1 (Phenol, 4,5-diethynyl-2-methoxy-)

Phenol, 4,5-diethynyl-2-methoxy- structure
269086-09-1 structure
Product Name:Phenol, 4,5-diethynyl-2-methoxy-
CAS No:269086-09-1
MF:C11H8O2
MW:172.180023193359
CID:1429271
PubChem ID:11480716
Update Time:2025-04-20

Phenol, 4,5-diethynyl-2-methoxy- Chemical and Physical Properties

Names and Identifiers

    • Phenol, 4,5-diethynyl-2-methoxy-
    • 4,5-diethynyl-2-methoxyphenol
    • DTXSID20467191
    • 269086-09-1
    • Inchi: 1S/C11H8O2/c1-4-8-6-10(12)11(13-3)7-9(8)5-2/h1-2,6-7,12H,3H3
    • InChI Key: VLSHDDSPUKYLCV-UHFFFAOYSA-N
    • SMILES: O(C)C1C=C(C#C)C(C#C)=CC=1O

Computed Properties

  • Exact Mass: 172.05244
  • Monoisotopic Mass: 172.052429494g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 264
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 29.5?2

Experimental Properties

  • PSA: 29.46
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