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Molecule
2-Iodo-1,3-Dimethylbenzene
CAS: 608-28-6 · C8H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-28-6
- Molecular Formula
- C8H9I
- Molecular Mass
- 232.06 g/mol
Identifiers
CAS Registry Number
608-28-6
SMILES
Cc1cccc(C)c1I
InChI Key
QTUGGVBKWIYQSS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9I/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
Names and Synonyms
- 2-Iodo-1,3-Dimethylbenzene Systematic Name
- Benzene, 2-iodo-1,3-dimethyl- Synonym
- m-Xylene, 2-iodo- Synonym
- 2-Iodo-1,3-dimethylbenzene Synonym
- 2,6-Dimethyliodobenzene Synonym
- 2-Iodo-m-xylene Synonym
- 2,6-Dimethylphenyl iodide Synonym
- NSC 9265 Synonym
- 2,6-Dimethyl-1-iodobenzene Synonym
- 1,3-Dimethyl-2-iodobenzene Synonym
- 1-Iodo-2,6-dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.06 g/mol | CAS Common Chemistry |
| 232.064 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.6250 g/cm3 @ 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 |
| 2.908 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 48.63300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 231.974898288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 232.06 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9I.
