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Molecule
3-Hydroxy-4-Iodobenzoic Acid
CAS: 58123-77-6 · C7H5IO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58123-77-6
- Molecular Formula
- C7H5IO3
- Molecular Mass
- 264.02 g/mol
Identifiers
CAS Registry Number
58123-77-6
SMILES
O=C(O)c1ccc(I)c(O)c1
InChI Key
UABBBWVTEWIIMN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
Names and Synonyms
- 3-Hydroxy-4-Iodobenzoic Acid Systematic Name
- Benzoic acid, 3-hydroxy-4-iodo- Synonym
- 3-Hydroxy-4-iodobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.02 g/mol | CAS Common Chemistry |
| 264.018 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(I)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UABBBWVTEWIIMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C (decomp) | CAS Common Chemistry |
| Name | 3-Hydroxy-4-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 | 57.53 Ų | RDKit |
| LogP | 1.6949999999999998 | RDKit |
| 1.695 | RDKit | |
| Molar Refractivity | 47.78310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.92834202000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 264.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5IO3.
