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2-Iodo-1,3-Dimethylbenzene
CAS: 608-28-6 | C8H9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-28-6
Molecular Formula:
C8H9I
Molecular Mass:
232.06 g/mol
Names and Synonyms:
2-Iodo-1,3-Dimethylbenzene
Benzene, 2-iodo-1,3-dimethyl-
m-Xylene, 2-iodo-
2-Iodo-1,3-dimethylbenzene
2,6-Dimethyliodobenzene
2-Iodo-m-xylene
2,6-Dimethylphenyl iodide
NSC 9265
2,6-Dimethyl-1-iodobenzene
1,3-Dimethyl-2-iodobenzene
1-Iodo-2,6-dimethylbenzene
Identifiers:
SMILES:
Cc1cccc(C)c1I
InChI:
InChI=1S/C8H9I/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
Key Properties
Boiling Point
229.5 °C
CAS Common Chemistry
Melting Point
11.2 °C
CAS Common Chemistry
Density
1.63 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 |
| 232.064 g/mol | RDKit | |
| 231.974898288 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.6250 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 229.5 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9I/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QTUGGVBKWIYQSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11.2 °C | CAS Common Chemistry |
| Name | 2-Iodo-1,3-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 |
