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Molecule
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
Identifiers
CAS Registry Number
67-30-1
SMILES
O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChI Key
PPJYSSNKSXAVDB-UHFFFAOYSA-N
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)
Names and Synonyms
- Tetraiodothyroacetic Acid Synonym
- Benzeneacetic acid, 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo- Synonym
- Acetic acid, [4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]- Synonym
- Thyroacetic acid, 3,3′,5,5′-tetraiodo- Synonym
- 4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodobenzeneacetic acid Synonym
- Tetrac Synonym
- 3,5,3′,5′-Tetraiodothyroacetic acid Synonym
- Tetraiodothyroacetic acid Synonym
- 3,3′,5,5′-Tetraiodothyroacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 747.83 g/mol | CAS Common Chemistry |
| 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 |
| 5.23 | RDKit | |
| 5.32 | chempirical lib | |
| Molar Refractivity | 116.8306 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 747.6601507360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 747.83 g/mol. Edit any field — others recompute live.
