Back to Search
1-Iodo-2,4-Dimethoxybenzene
CAS: 20469-63-0 | C8H9IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20469-63-0
Molecular Formula:
C8H9IO2
Molecular Mass:
264.06 g/mol
Names and Synonyms:
1-Iodo-2,4-Dimethoxybenzene
Benzene, 1-iodo-2,4-dimethoxy-
1-Iodo-2,4-dimethoxybenzene
2,4-Dimethoxyiodobenzene
2,4-Dimethoxyphenyl iodide
1,3-Dimethoxy-4-iodobenzene
NSC 89774
2-Iodo-1,5-dimethoxybenzene
Identifiers:
SMILES:
COc1ccc(I)c(OC)c1
InChI:
InChI=1S/C8H9IO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3
Key Properties
Boiling Point
163 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
40 °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 | 264.06 g/mol | CAS Common Chemistry |
| 264.06199999999995 g/mol | RDKit | |
| 263.964727528 g/mol | RDKit | |
| Boiling Point | 163 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 52.26300000000002 | RDKit |
