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Molecule
3-Iodo-4-Methylbenzoic Acid
CAS: 82998-57-0 · C8H7IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82998-57-0
- Molecular Formula
- C8H7IO2
- Molecular Mass
- 262.05 g/mol
Identifiers
CAS Registry Number
82998-57-0
SMILES
Cc1ccc(C(=O)O)cc1I
InChI Key
LDDHMKANNXWUAK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Iodo-4-Methylbenzoic Acid Synonym
- Benzoic acid, 3-iodo-4-methyl- Synonym
- 3-Iodo-4-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.05 g/mol | CAS Common Chemistry |
| 262.046 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(I)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LDDHMKANNXWUAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Iodo-4-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2978199999999998 | RDKit |
| 2.2978 | RDKit | |
| 2.1 | chempirical lib | |
| Molar Refractivity | 50.85530000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 261.949077464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 262.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7IO2.
