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Molecule
4-Hydroxy-3-Iodo-5-Methoxybenzaldehyde
CAS: 5438-36-8 · C8H7IO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5438-36-8
- Molecular Formula
- C8H7IO3
- Molecular Mass
- 278.05 g/mol
Identifiers
CAS Registry Number
5438-36-8
SMILES
COc1cc(C=O)cc(I)c1O
InChI Key
FBBCSYADXYILEH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
Names and Synonyms
- 4-Hydroxy-3-Iodo-5-Methoxybenzaldehyde Systematic Name
- Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy- Synonym
- Vanillin, 5-iodo- Synonym
- 4-Hydroxy-3-iodo-5-methoxybenzaldehyde Synonym
- 5-Iodovanillin Synonym
- 4-Hydroxy-5-iodo-3-methoxybenzaldehyde Synonym
- 5-Iodo-3-methoxy-4-hydroxybenzaldehyde Synonym
- 3-Iodo-5-methoxy-4-hydroxybenzaldehyde Synonym
- NSC 16678 Synonym
- 3-Iodo-4-hydroxy-5-methoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.05 g/mol | CAS Common Chemistry |
| 278.045 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(I)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBBCSYADXYILEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-3-iodo-5-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8178999999999998 | RDKit |
| 1.8179 | RDKit | |
| 1.81 | chempirical lib | |
| Molar Refractivity | 52.763300000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 277.943992084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 278.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7IO3.
