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Molecule
4-Amino-3-Iodobenzoic Acid
CAS: 2122-63-6 · C7H6INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2122-63-6
- Molecular Formula
- C7H6INO2
- Molecular Mass
- 263.03 g/mol
Identifiers
CAS Registry Number
2122-63-6
SMILES
Nc1ccc(C(=O)O)cc1I
InChI Key
FPLDDZRJTOXFCB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6INO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
Names and Synonyms
- 4-Amino-3-Iodobenzoic Acid Synonym
- Benzoic acid, 4-amino-3-iodo- Synonym
- 4-Amino-3-iodobenzoic acid Synonym
- 3-Iodo-4-aminobenzoic acid Synonym
- NSC 85381 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.03 g/mol | CAS Common Chemistry |
| 263.034 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6INO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FPLDDZRJTOXFCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | 4-Amino-3-iodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.5716 | RDKit |
| Molar Refractivity | 50.5307 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.94432643199997 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 = 263.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6INO2.
