Cas no 172221-28-2 (methyl 4-amino-3-iodo-5-nitrobenzoate)

methyl 4-amino-3-iodo-5-nitrobenzoate structure
172221-28-2 structure
Product Name:methyl 4-amino-3-iodo-5-nitrobenzoate
CAS No:172221-28-2
MF:C8H7IN2O4
MW:322.056654214859
MDL:MFCD20482222
CID:1354113
PubChem ID:67512142
Update Time:2025-04-20

methyl 4-amino-3-iodo-5-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 4-amino-3-iodo-5-nitro-, methyl ester
    • methyl 4-amino-3-iodo-5-nitrobenzoate
    • SCHEMBL2720416
    • XLFPLFMZXZTMPC-UHFFFAOYSA-N
    • EN300-197974
    • G22821
    • DTXSID90737398
    • 4-amino-3-iodo-5-nitro-benzoic acid methyl ester
    • 172221-28-2
    • MDL： MFCD20482222
    • Inchi： 1S/C8H7IN2O4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,10H2,1H3
    • InChI Key： XLFPLFMZXZTMPC-UHFFFAOYSA-N
    • SMILES： IC1=CC(C(=O)OC)=CC(=C1N)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 321.94461
  • Monoisotopic Mass: 321.94505g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 268
  • 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: 2.1
  • Topological Polar Surface Area: 98.1?2

Experimental Properties

  • PSA: 95.46

methyl 4-amino-3-iodo-5-nitrobenzoate Pricemore >>

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Enamine
EN300-197974-10.0g
methyl 4-amino-3-iodo-5-nitrobenzoate
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Enamine
EN300-197974-1g
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methyl 4-amino-3-iodo-5-nitrobenzoate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Thionyl chloride Solvents: Methanol ;  rt; 16 h, reflux; reflux → rt
2.1 Reagents: Iodine chloride
Reference
Synthesis of indoles: efficient functionalization of the 7-position
Charrier, Nicolas; et al, Synthesis, 2006, (20), 3467-3477

Production Method 2

Reaction Conditions
1.1 Reagents: Iodine chloride
Reference
Synthesis of indoles: efficient functionalization of the 7-position
Charrier, Nicolas; et al, Synthesis, 2006, (20), 3467-3477

methyl 4-amino-3-iodo-5-nitrobenzoate Raw materials

methyl 4-amino-3-iodo-5-nitrobenzoate Preparation Products

methyl 4-amino-3-iodo-5-nitrobenzoate Related Literature

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