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Molecule
1-Iodo-2,4-Dimethoxybenzene
CAS: 20469-63-0 · C8H9IO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20469-63-0
- Molecular Formula
- C8H9IO2
- Molecular Mass
- 264.06 g/mol
Identifiers
CAS Registry Number
20469-63-0
SMILES
COc1ccc(I)c(OC)c1
InChI Key
ZDUYJCKEORTAQE-UHFFFAOYSA-N
InChI
InChI=1S/C8H9IO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
Names and Synonyms
- 1-Iodo-2,4-Dimethoxybenzene Synonym
- Benzene, 1-iodo-2,4-dimethoxy- Synonym
- 1-Iodo-2,4-dimethoxybenzene Synonym
- 2,4-Dimethoxyiodobenzene Synonym
- 2,4-Dimethoxyphenyl iodide Synonym
- 1,3-Dimethoxy-4-iodobenzene Synonym
- NSC 89774 Synonym
- 2-Iodo-1,5-dimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.06 g/mol | CAS Common Chemistry |
| 264.06199999999995 g/mol | RDKit | |
| 264.062 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9IO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDUYJCKEORTAQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | 1-Iodo-2,4-dimethoxybenzene | 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 | 18.46 Ų | RDKit |
| LogP | 2.3084000000000007 | RDKit |
| 2.3084 | RDKit | |
| 2.4 | chempirical lib | |
| Molar Refractivity | 52.26300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 263.964727528 g/mol | RDKit |
| Boiling Point | 163 °C @ 14 Torr | CAS Common Chemistry |
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
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40
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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.
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MW = 264.06 g/mol. Edit any field — others recompute live.
