Cas no 61415-66-5 (1,2,4-Benzenetricarboxylic acid, 5-(4-methoxybenzoyl)-)

1,2,4-Benzenetricarboxylic acid, 5-(4-methoxybenzoyl)- structure
61415-66-5 structure
Product Name:1,2,4-Benzenetricarboxylic acid, 5-(4-methoxybenzoyl)-
CAS No:61415-66-5
MF:C17H12O8
MW:344.272385597229
CID:480328
PubChem ID:12307083
Update Time:2025-04-19

1,2,4-Benzenetricarboxylic acid, 5-(4-methoxybenzoyl)- Chemical and Physical Properties

Names and Identifiers

    • 1,2,4-Benzenetricarboxylic acid, 5-(4-methoxybenzoyl)-
    • 5-(4-methoxybenzoyl)benzene-1,2,4-tricarboxylic acid
    • 61415-66-5
    • DTXSID60486846
    • Inchi: 1S/C17H12O8/c1-25-9-4-2-8(3-5-9)14(18)10-6-12(16(21)22)13(17(23)24)7-11(10)15(19)20/h2-7H,1H3,(H,19,20)(H,21,22)(H,23,24)
    • InChI Key: XYSQJZMZIAOBGG-UHFFFAOYSA-N
    • SMILES: O=C(C1C=CC(=CC=1)OC)C1C=C(C(=O)O)C(C(=O)O)=CC=1C(=O)O

Computed Properties

  • Exact Mass: 344.05316
  • Monoisotopic Mass: 344.05321734g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 6
  • Complexity: 549
  • 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: 1.8
  • Topological Polar Surface Area: 138?2

Experimental Properties

  • PSA: 138.2
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