ethyl 2,5-diiodo-4-...

ethyl 2,5-diiodo-4-methyl-1H-pyrrole-3-carboxylate 5448-13-5

ethyl 2,5-diiodo-4-methyl-1H-pyrrole-3-carboxylate 5448-13-5

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ethyl 2,5-diiodo-4-methyl-1H-pyrrole-3-carboxylate 5448-13-5 98%

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
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  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

【Name】
ethyl 2,5-diiodo-4-methyl-1H-pyrrole-3-carboxylate
【CAS Registry number】
5448-13-5
【Synonyms】
ethyl 2,5-diiodo-4-methyl-1h-pyrrole-3-carboxylate
NSC17440
AC1L5EZ1
AC1Q64C9
AR-1I8185
NSC-17440
【Molecular Formula】
C8H9I2NO2 (Products with the same molecular formula)
【Molecular Weight】
404.9715
【Inchi】
InChI=1/C8H9I2NO2/c1-3-13-8(12)5-4(2)6(9)11-7(5)10/h11H,3H2,1-2H3
【Canonical SMILES】
CCOC(=O)C1=C(NC(=C1C)I)I
【MOL File】
5448-13-5.mol
Chemical and Physical Properties
【Density】
2.218g/cm3
【Boiling Point】
444.3°C at 760 mmHg
【Refractive Index】
1.664
【Flash Point】
222.5°C
【Computed Properties】
Molecular Weight:404.9715 [g/mol]
Molecular Formula:C8H9I2NO2
XLogP3-AA:2.7
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:3
Tautomer Count:3
Exact Mass:404.872265
MonoIsotopic Mass:404.872265
Topological Polar Surface Area:42.1
Heavy Atom Count:13
Formal Charge:0
Complexity:201
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:14

 

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