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Molecule
Benzene, 2-iodo-1,3,5-trimethyl-
CAS: 4028-63-1 · C9H11I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4028-63-1
- Molecular Formula
- C9H11I
- Molecular Mass
- 246.09 g/mol
Identifiers
CAS Registry Number
4028-63-1
SMILES
Cc1cc(C)c(I)c(C)c1
InChI Key
GTPNXFKONRIHRW-UHFFFAOYSA-N
InChI
InChI=1S/C9H11I/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
Names and Synonyms
- Benzene, 2-iodo-1,3,5-trimethyl- Synonym
- Iodomesitylene Synonym
- Mesitylene, 2-iodo- Synonym
- 2-Iodo-1,3,5-trimethylbenzene Synonym
- 2-Iodomesitylene Synonym
- 1-Iodo-2,4,6-trimethylbenzene Synonym
- Iodomesitylene Synonym
- 2,4,6-Trimethyliodobenzene Synonym
- 2,4,6-Trimethylphenyl iodide Synonym
- Mesityl iodide Synonym
- 1,3,5-Trimethyl-2-iodobenzene Synonym
- Iodo-2,4,6-trimethylbenzene Synonym
- NSC 68044 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.09 g/mol | CAS Common Chemistry |
| 246.091 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 |
| 3.2165 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 53.370000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 245.990548352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 246.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11I.
