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Molecule
2,2,2-Triiodoacetic Acid
CAS: 594-68-3 · C2HI3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-68-3
- Molecular Formula
- C2HI3O2
- Molecular Mass
- 437.74 g/mol
Identifiers
CAS Registry Number
594-68-3
SMILES
O=C(O)C(I)(I)I
InChI Key
WWHZZMHPRRFPGP-UHFFFAOYSA-N
InChI
InChI=1S/C2HI3O2/c3-2(4,5)1(6)7/h(H,6,7)
Names and Synonyms
- 2,2,2-Triiodoacetic Acid Synonym
- Acetic acid, 2,2,2-triiodo- Synonym
- Acetic acid, triiodo- Synonym
- 2,2,2-Triiodoacetic acid Synonym
- Triiodoacetic acid Synonym
- Triiododoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.74 g/mol | CAS Common Chemistry |
| 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 |
| 2.0298 | RDKit | |
| Molar Refractivity | 52.42679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 437.711073272 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
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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 = 437.74 g/mol. Edit any field — others recompute live.
