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Molecule
3-Iodobenzoic Acid
CAS: 618-51-9 · C7H5IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 618-51-9
- Molecular Formula
- C7H5IO2
- Molecular Mass
- 248.02 g/mol
Identifiers
CAS Registry Number
618-51-9
SMILES
O=C(O)c1cccc(I)c1
InChI Key
KVBWBCRPWVKFQT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Names and Synonyms
- 3-Iodobenzoic Acid Synonym
- NSC 176131 Synonym
- Benzoic acid, 3-iodo- Synonym
- Benzoic acid, m-iodo- Synonym
- 3-Iodobenzoic acid Synonym
- m-Iodobenzoic acid Synonym
- m-Carboxyiodobenzene Synonym
- 3-Iodobenzenecarboxylic acid Synonym
- Benzoic acid, 3-(iodocarbonyl)- Synonym
- NSC 74693 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.02 g/mol | CAS Common Chemistry |
| 248.01899999999998 g/mol | RDKit | |
| 248.019 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KVBWBCRPWVKFQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188.3 °C | CAS Common Chemistry |
| Name | 3-Iodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9894 | RDKit |
| Molar Refractivity | 46.118300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.9334274 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 = 248.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5IO2.
