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Molecule
5-Amino-2,4,6-Triiodo-1,3-Benzenedicarboxylic Acid
CAS: 35453-19-1 · C8H4I3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35453-19-1
- Molecular Formula
- C8H4I3NO4
- Molecular Mass
- 558.84 g/mol
Identifiers
CAS Registry Number
35453-19-1
SMILES
Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChI Key
JEZJSNULLBSYHV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
Names and Synonyms
- 5-Amino-2,4,6-Triiodo-1,3-Benzenedicarboxylic Acid Synonym
- 1,3-Benzenedicarboxylic acid, 5-amino-2,4,6-triiodo- Synonym
- Isophthalic acid, 5-amino-2,4,6-triiodo- Synonym
- 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid Synonym
- 5-Amino-2,4,6-triiodoisophthalic acid Synonym
- 2,4,6-Triiodo-5-aminoisophthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.84 g/mol | CAS Common Chemistry |
| 558.835 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(I)C(N)=C(I)C(C(=O)O)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JEZJSNULLBSYHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278-280 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| 100.62 Ų | RDKit | |
| LogP | 2.479 | RDKit |
| 2.71 | chempirical lib | |
| Molar Refractivity | 82.924 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 558.727451608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 558.84 g/mol. Edit any field — others recompute live.
