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Molecule
Triac
CAS: 51-24-1 · C14H9I3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51-24-1
- Molecular Formula
- C14H9I3O4
- Molecular Mass
- 621.93 g/mol
Identifiers
CAS Registry Number
51-24-1
SMILES
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChI Key
UOWZUVNAGUAEQC-UHFFFAOYSA-N
InChI
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
Names and Synonyms
- Triac Synonym
- Benzeneacetic acid, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo- Synonym
- Thyroacetic acid, 3,3′,5-triiodo- Synonym
- Acetic acid, [4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]- Synonym
- 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic acid Synonym
- 3,3′,5-Triiodothyroacetic acid Synonym
- Triac Synonym
- [(4-Hydroxy-3-iodo-4-phenoxy)-3,5-diiodophenyl]acetic acid Synonym
- T3A Synonym
- Triacana Synonym
- Tiratricol Synonym
- Nidolin Synonym
- 2-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 621.93 g/mol | CAS Common Chemistry |
| 621.9340000000001 g/mol | RDKit | |
| 621.934 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=UOWZUVNAGUAEQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5 °C | CAS Common Chemistry |
| Name | Triac | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 4.625400000000002 | RDKit |
| 4.6254 | RDKit | |
| 4.4 | chempirical lib | |
| Molar Refractivity | 104.1136 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 621.7635027680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 621.93 g/mol. Edit any field — others recompute live.
