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Tetraiodothyroacetic Acid
CAS: 67-30-1 | C14H8I4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-30-1
Molecular Formula:
C14H8I4O4
Molecular Mass:
747.83 g/mol
Names and Synonyms:
Tetraiodothyroacetic Acid
Benzeneacetic acid, 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-
Acetic acid, [4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-
Thyroacetic acid, 3,3′,5,5′-tetraiodo-
4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodobenzeneacetic acid
Tetrac
3,5,3′,5′-Tetraiodothyroacetic acid
Tetraiodothyroacetic acid
3,3′,5,5′-Tetraiodothyroacetic acid
Identifiers:
SMILES:
O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChI:
InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
Key Properties
Melting Point
219-220 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 747.83 g/mol | CAS Common Chemistry |
| 747.6601507360001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=PPJYSSNKSXAVDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-220 °C (decomp) | CAS Common Chemistry |
| Name | Tetraiodothyroacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 5.230000000000002 | RDKit |
| Molar Refractivity | 116.8306 | RDKit |
