Cas no 1956-08-7 (Heptanoic acid, 4-nitrophenyl ester)

Heptanoic acid, 4-nitrophenyl ester structure
1956-08-7 structure
Product Name:Heptanoic acid, 4-nitrophenyl ester
CAS No:1956-08-7
MF:C13H17NO4
MW:251.278383970261
CID:1387944
PubChem ID:14608157
Update Time:2025-04-20

Heptanoic acid, 4-nitrophenyl ester Chemical and Physical Properties

Names and Identifiers

    • Heptanoic acid, 4-nitrophenyl ester
    • (4-nitrophenyl) heptanoate
    • DB-200315
    • SCHEMBL8388580
    • 1956-08-7
    • CHEMBL3272665
    • DTXSID40562132
    • p-nitrophenyl heptanoate
    • 4-Nitrophenyl heptanoate
    • Inchi： 1S/C13H17NO4/c1-2-3-4-5-6-13(15)18-12-9-7-11(8-10-12)14(16)17/h7-10H,2-6H2,1H3
    • InChI Key： UUQDIYZHZCSSEE-UHFFFAOYSA-N
    • SMILES： O(C1C=CC(=CC=1)[N+](=O)[O-])C(CCCCCC)=O

Computed Properties

  • Exact Mass: 251.11581
  • Monoisotopic Mass: 251.11575802g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 7
  • Complexity: 267
  • 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: 4
  • Topological Polar Surface Area: 72.1?2

Experimental Properties

  • PSA: 69.44

Heptanoic acid, 4-nitrophenyl ester Related Literature

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