Cas no 403825-99-0 (4-((2-cyanophenoxy)methyl)benzoic acid)

4-((2-cyanophenoxy)methyl)benzoic acid structure
403825-99-0 structure
Product Name:4-((2-cyanophenoxy)methyl)benzoic acid
CAS No:403825-99-0
MF:C15H11NO3
MW:253.252743959427
CID:2142539
PubChem ID:2981989
Update Time:2025-04-21

4-((2-cyanophenoxy)methyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 4-((2-cyanophenoxy)methyl)benzoic acid
    • SR-01000299896-1
    • SR-01000299896
    • AKOS000156884
    • DQPKEZXWFVJUKN-UHFFFAOYSA-N
    • SCHEMBL1749528
    • 403825-99-0
    • DB-315628
    • Inchi: 1S/C15H11NO3/c16-9-13-3-1-2-4-14(13)19-10-11-5-7-12(8-6-11)15(17)18/h1-8H,10H2,(H,17,18)
    • InChI Key: DQPKEZXWFVJUKN-UHFFFAOYSA-N
    • SMILES: O(C1C=CC=CC=1C#N)CC1C=CC(C(=O)O)=CC=1

Computed Properties

  • Exact Mass: 253.07389321Da
  • Monoisotopic Mass: 253.07389321Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 4
  • Complexity: 352
  • 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: 2.6
  • Topological Polar Surface Area: 70.3?2
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