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1-Ethoxy-4-Iodobenzene
CAS: 699-08-1 | C8H9IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
699-08-1
Molecular Formula:
C8H9IO
Molecular Mass:
248.06 g/mol
Names and Synonyms:
1-Ethoxy-4-Iodobenzene
4-Iodo-1-ethoxybenzene
Benzene, 1-ethoxy-4-iodo-
Phenetole, p-iodo-
1-Ethoxy-4-iodobenzene
p-Ethoxyiodobenzene
p-Iodophenetole
4-Iodophenetole
4-Iodoethoxybenzene
NSC 3781
4-(Ethyloxy)iodobenzene
4-Ethoxyphenyl iodide
Identifiers:
SMILES:
CCOc1ccc(I)cc1
InChI:
InChI=1S/C8H9IO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
Key Properties
Boiling Point
250 °C
CAS Common Chemistry
Melting Point
29 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.06 g/mol | CAS Common Chemistry |
| 248.063 g/mol | RDKit | |
| 247.969812908 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 |
| Molar Refractivity | 50.32800000000002 | RDKit |
