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Molecule
3-Iodo-4-Methoxybenzaldehyde
CAS: 2314-37-6 · C8H7IO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2314-37-6
- Molecular Formula
- C8H7IO2
- Molecular Mass
- 262.05 g/mol
Identifiers
CAS Registry Number
2314-37-6
SMILES
COc1ccc(C=O)cc1I
InChI Key
RVWOHBWQJGLXIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
Names and Synonyms
- 3-Iodo-4-Methoxybenzaldehyde Systematic Name
- Benzaldehyde, 3-iodo-4-methoxy- Synonym
- p-Anisaldehyde, 3-iodo- Synonym
- 3-Iodo-4-methoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.05 g/mol | CAS Common Chemistry |
| 262.04599999999994 g/mol | RDKit | |
| 262.046 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVWOHBWQJGLXIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-106 °C | CAS Common Chemistry |
| Name | 3-Iodo-4-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1123000000000003 | RDKit |
| 2.1123 | RDKit | |
| 2.1 | chempirical lib | |
| Molar Refractivity | 51.098500000000016 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
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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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.
