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Molecule
2,3,5-Triiodobenzoic Acid
CAS: 88-82-4 · C7H3I3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-82-4
- Molecular Formula
- C7H3I3O2
- Molecular Mass
- 499.81 g/mol
Identifiers
CAS Registry Number
88-82-4
SMILES
O=C(O)c1cc(I)cc(I)c1I
InChI Key
ZMZGFLUUZLELNE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
Names and Synonyms
- 2,3,5-Triiodobenzoic Acid Systematic Name
- Benzoic acid, 2,3,5-triiodo- Synonym
- 2,3,5-Triiodobenzoic acid Synonym
- TIB Synonym
- TIBA Synonym
- 2,3,5-TIBA Synonym
- Triiodobenzoic acid Synonym
- Floraltone Synonym
- Johnkolor Synonym
- A 20812 Synonym
- NSC 2582 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.81 g/mol | CAS Common Chemistry |
| 499.811 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(I)C=C(I)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMZGFLUUZLELNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3,5-Triiodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1986000000000008 | RDKit |
| 3.1986 | RDKit | |
| Molar Refractivity | 71.5523 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 499.726723336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 499.81 g/mol. Edit any field — others recompute live.
