Cas no 681259-72-3 (Ethyl 4-(butylamino)-3-iodobenzoate)

Ethyl 4-(butylamino)-3-iodobenzoate is a halogenated benzoate derivative characterized by its iodine substitution at the 3-position and a butylamino group at the 4-position of the aromatic ring. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and advanced materials. The presence of both an electron-donating amino group and an electron-withdrawing iodine substituent enhances its reactivity in cross-coupling reactions, such as Suzuki or Heck couplings. The ethyl ester moiety further improves solubility in organic solvents, facilitating downstream modifications. Its well-defined structure and functional groups make it valuable for constructing complex molecular frameworks with precision.
Ethyl 4-(butylamino)-3-iodobenzoate structure
681259-72-3 structure
Product Name:Ethyl 4-(butylamino)-3-iodobenzoate
CAS No:681259-72-3
MF:C13H18INO2
MW:347.191996097565
CID:1030594
PubChem ID:44829070
Update Time:2025-05-19

Ethyl 4-(butylamino)-3-iodobenzoate Chemical and Physical Properties

Names and Identifiers

    • Ethyl 4-(butylamino)-3-iodobenzoate
    • LogP
    • FT-0657988
    • Ethyl4-(butylamino)-3-iodobenzoate
    • 4-(butylamino)-3-iodobenzoic acid ethyl ester
    • SB83464
    • ethyl 4-(butylamino)-3-iodanyl-benzoate
    • AKOS015843180
    • 681259-72-3
    • A836023
    • DTXSID20661157
    • DB-073966
    • Inchi： 1S/C13H18INO2/c1-3-5-8-15-12-7-6-10(9-11(12)14)13(16)17-4-2/h6-7,9,15H,3-5,8H2,1-2H3
    • InChI Key： KLFJODBWWWGXKU-UHFFFAOYSA-N
    • SMILES： IC1C=C(C(=O)OCC)C=CC=1NCCCC

Computed Properties

  • Exact Mass: 347.03784
  • Monoisotopic Mass: 347.03823g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 7
  • Complexity: 236
  • 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: 38.3?2

Experimental Properties

  • PSA: 38.33

Ethyl 4-(butylamino)-3-iodobenzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Chemenu
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Crysdot LLC
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Ambeed
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