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Molecule
1-Ethoxy-4-Iodobenzene
CAS: 699-08-1 · C8H9IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 699-08-1
- Molecular Formula
- C8H9IO
- Molecular Mass
- 248.06 g/mol
Identifiers
CAS Registry Number
699-08-1
SMILES
CCOc1ccc(I)cc1
InChI Key
VSIIHWOJPSSIDI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9IO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethoxy-4-Iodobenzene Systematic Name
- 4-Iodo-1-ethoxybenzene Synonym
- Benzene, 1-ethoxy-4-iodo- Synonym
- Phenetole, p-iodo- Synonym
- 1-Ethoxy-4-iodobenzene Synonym
- p-Ethoxyiodobenzene Synonym
- p-Iodophenetole Synonym
- 4-Iodophenetole Synonym
- 4-Iodoethoxybenzene Synonym
- NSC 3781 Synonym
- 4-(Ethyloxy)iodobenzene Synonym
- 4-Ethoxyphenyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.06 g/mol | CAS Common Chemistry |
| 248.063 g/mol | RDKit | |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9IO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSIIHWOJPSSIDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 1-Ethoxy-4-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.6899000000000006 | RDKit |
| 2.6899 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 50.32800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 247.969812908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 248.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9IO.
