ChemSpider 2D Image | 3,5-diiodothyropropionic acid | C15H12I2O4

3,5-diiodothyropropionic acid

  • Molecular FormulaC15H12I2O4
  • Average mass510.062 Da
  • Monoisotopic mass509.882477 Da
  • ChemSpider ID141095

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1158-10-7 [RN]
3,5-diiodo-4-(4-hydroxyphenoxy)hydrocinnamic acid
3,5-diiodothyropropionic acid
3-[4-(4-Hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid [ACD/IUPAC Name]
3-[4-(4-Hydroxyphenoxy)-3,5-diiodphenyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[4-(4-hydroxyphénoxy)-3,5-diiodophényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(4-hydroxyphenoxy)-3,5-diiodo- [ACD/Index Name]
MFCD00045945 [MDL number]
[1158-10-7]
10.1016/j.bmc.2013.01.022
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1HTO2X0SJ9 [DBID]
D4317_SIGMA [DBID]
UNII:1HTO2X0SJ9 [DBID]
UNII-1HTO2X0SJ9 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 064546
    • Chemical Class:

      A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of <stereo>L</stereo>- thyroxine. ChEBI CHEBI:134267
      A monocarboxylic acid that is (4-hydroxy-3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-; thyroxine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134267

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 535.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.6±30.1 °C
Index of Refraction: 1.708
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 111.39
ACD/KOC (pH 5.5): 527.72
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 8.26
Polar Surface Area: 67 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 246.5±3.0 cm3

Click to predict properties on the Chemicalize site






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