Back to Search
2-Iodo-1,4-Dimethylbenzene
CAS: 1122-42-5 | C8H9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1122-42-5
Molecular Formula:
C8H9I
Molecular Mass:
232.06 g/mol
Names and Synonyms:
2-Iodo-1,4-Dimethylbenzene
Benzene, 2-iodo-1,4-dimethyl-
p-Xylene, 2-iodo-
2-Iodo-1,4-dimethylbenzene
2-Iodo-p-xylene
1-Iodo-2,5-dimethylbenzene
2,5-Dimethyliodobenzene
1,4-Dimethyl-2-iodobenzene
NSC 3779
2,5-Dimethyl-1-iodobenzene
Identifiers:
SMILES:
Cc1ccc(C)c(I)c1
InChI:
InChI=1S/C8H9I/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
Key Properties
Boiling Point
84-85 °C @ Press: 14-15 Torr
CAS Common Chemistry
Density
1.59 g/cm³
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 | 232.06 g/mol | CAS Common Chemistry |
| 232.06400000000002 g/mol | RDKit | |
| 231.974898288 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.585 g/cm3 @ Temp: 32 °C | CAS Common Chemistry | |
| Boiling Point | 84-85 °C @ Press: 14-15 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9I/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYZVNUSNUCABRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Iodo-1,4-dimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9080400000000015 | RDKit |
| Molar Refractivity | 48.63300000000002 | RDKit |
