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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
Names and Synonyms:
5-Amino-2,4,6-Triiodo-1,3-Benzenedicarboxylic Acid
1,3-Benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-
Isophthalic acid, 5-amino-2,4,6-triiodo-
5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid
5-Amino-2,4,6-triiodoisophthalic acid
2,4,6-Triiodo-5-aminoisophthalic acid
Identifiers:
SMILES:
Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
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)
Key Properties
Melting Point
278-280 °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 | 558.84 g/mol | CAS Common Chemistry |
| 558.835 g/mol | RDKit | |
| 558.727451608 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 |
| LogP | 2.479 | RDKit |
| Molar Refractivity | 82.924 | RDKit |
