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Molecule
3-Amino-2,4,6-Triiodobenzoic Acid
CAS: 3119-15-1 · C7H4I3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3119-15-1
- Molecular Formula
- C7H4I3NO2
- Molecular Mass
- 514.83 g/mol
Identifiers
CAS Registry Number
3119-15-1
SMILES
Nc1c(I)cc(I)c(C(=O)O)c1I
InChI Key
QMQFFHSJUJDRPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
Names and Synonyms
- 3-Amino-2,4,6-Triiodobenzoic Acid Synonym
- Benzoic acid, 3-amino-2,4,6-triiodo- Synonym
- 3-Amino-2,4,6-triiodobenzoic acid Synonym
- 2,4,6-Triiodo-3-aminobenzoic acid Synonym
- NSC 60105 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.83 g/mol | CAS Common Chemistry |
| 514.8260000000001 g/mol | RDKit | |
| 514.826 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(I)=CC(I)=C(N)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QMQFFHSJUJDRPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C (decomp) | CAS Common Chemistry |
| Name | 3-Amino-2,4,6-triiodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.7808 | RDKit |
| Molar Refractivity | 75.96470000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 514.737622368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 514.83 g/mol. Edit any field — others recompute live.
