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Acetrizoic Acid
CAS: 85-36-9 | C9H6I3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-36-9
Molecular Formula:
C9H6I3NO3
Molecular Mass:
556.86 g/mol
Names and Synonyms:
Acetrizoic Acid
Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-
Benzoic acid, 3-acetamido-2,4,6-triiodo-
3-(Acetylamino)-2,4,6-triiodobenzoic acid
3-Acetamido-2,4,6-triiodobenzoic acid
2,4,6-Triiodo-3-acetamidobenzoic acid
Acetrizoic acid
Urokon
3-Acetylamino-2,4,6-triiodobenzoic acid
Opacaron
Urokonic acid
Identifiers:
SMILES:
CC(O)=Nc1c(I)cc(I)c(C(=O)O)c1I
InChI:
InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
Key Properties
Melting Point
280-280.5 °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 | 556.86 g/mol | CAS Common Chemistry |
| 556.863 g/mol | RDKit | |
| 556.7481870519999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(I)=CC(I)=C(NC(=O)C)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GNOGSFBXBWBTIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280-280.5 °C (decomp) | CAS Common Chemistry |
| Name | Acetrizoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.8065000000000007 | RDKit |
| Molar Refractivity | 86.95010000000002 | RDKit |
