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Molecule
2-Amino-3,5-Diiodobenzoic Acid
CAS: 609-86-9 · C7H5I2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 609-86-9
- Molecular Formula
- C7H5I2NO2
- Molecular Mass
- 388.93 g/mol
Identifiers
CAS Registry Number
609-86-9
SMILES
Nc1c(I)cc(I)cc1C(=O)O
InChI Key
RFIBDMCPIREZKC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
Names and Synonyms
- 2-Amino-3,5-Diiodobenzoic Acid Systematic Name
- Benzoic acid, 2-amino-3,5-diiodo- Synonym
- Anthranilic acid, 3,5-diiodo- Synonym
- 2-Amino-3,5-diiodobenzoic acid Synonym
- 3,5-Diiodoanthranilic acid Synonym
- NSC 4508 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.93 g/mol | CAS Common Chemistry |
| 388.9300000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(I)C=C(I)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RFIBDMCPIREZKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-3,5-diiodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1762 | RDKit |
| 2.28 | chempirical lib | |
| Molar Refractivity | 63.2477 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 388.84097439999994 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 = 388.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5I2NO2.
