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Iodomesitylene
CAS: 4028-63-1 | C9H11I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4028-63-1
Molecular Formula:
C9H11I
Molecular Mass:
246.09 g/mol
Names and Synonyms:
Iodomesitylene
Benzene, 2-iodo-1,3,5-trimethyl-
Mesitylene, 2-iodo-
2-Iodo-1,3,5-trimethylbenzene
2-Iodomesitylene
1-Iodo-2,4,6-trimethylbenzene
Iodomesitylene
2,4,6-Trimethyliodobenzene
2,4,6-Trimethylphenyl iodide
Mesityl iodide
1,3,5-Trimethyl-2-iodobenzene
Iodo-2,4,6-trimethylbenzene
NSC 68044
Identifiers:
SMILES:
Cc1cc(C)c(I)c(C)c1
InChI:
InChI=1S/C9H11I/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
Key Properties
Melting Point
30.5 °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 | 246.09 g/mol | CAS Common Chemistry |
| 246.091 g/mol | RDKit | |
| 245.990548352 g/mol | RDKit | |
| Canonical SMILES | IC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11I/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTPNXFKONRIHRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | Iodomesitylene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.2164600000000023 | RDKit |
| Molar Refractivity | 53.370000000000026 | RDKit |
