Back to Search
2,2,2-Triiodoacetic Acid
CAS: 594-68-3 | C2HI3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-68-3
Molecular Formula:
C2HI3O2
Molecular Mass:
437.74 g/mol
Names and Synonyms:
2,2,2-Triiodoacetic Acid
Acetic acid, 2,2,2-triiodo-
Acetic acid, triiodo-
2,2,2-Triiodoacetic acid
Triiodoacetic acid
Triiododoacetic acid
Identifiers:
SMILES:
O=C(O)C(I)(I)I
InChI:
InChI=1S/C2HI3O2/c3-2(4,5)1(6)7/h(H,6,7)
Key Properties
Melting Point
150 °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 | 437.74 g/mol | CAS Common Chemistry |
| 437.711073272 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(I)(I)I | CAS Common Chemistry |
| InChI | InChI=1S/C2HI3O2/c3-2(4,5)1(6)7/h(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=WWHZZMHPRRFPGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C (decomp) | CAS Common Chemistry |
| Name | 2,2,2-Triiodoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0298000000000003 | RDKit |
| Molar Refractivity | 52.42679999999999 | RDKit |
