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Molecule
2-Iodo-1,4-Dimethylbenzene
CAS: 1122-42-5 · C8H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1122-42-5
- Molecular Formula
- C8H9I
- Molecular Mass
- 232.06 g/mol
Identifiers
CAS Registry Number
1122-42-5
SMILES
Cc1ccc(C)c(I)c1
InChI Key
WYZVNUSNUCABRF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9I/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
Names and Synonyms
- 2-Iodo-1,4-Dimethylbenzene Synonym
- Benzene, 2-iodo-1,4-dimethyl- Synonym
- p-Xylene, 2-iodo- Synonym
- 2-Iodo-1,4-dimethylbenzene Synonym
- 2-Iodo-p-xylene Synonym
- 1-Iodo-2,5-dimethylbenzene Synonym
- 2,5-Dimethyliodobenzene Synonym
- 1,4-Dimethyl-2-iodobenzene Synonym
- NSC 3779 Synonym
- 2,5-Dimethyl-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.06 g/mol | CAS Common Chemistry |
| 232.06400000000002 g/mol | RDKit | |
| 232.064 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.585 g/cm3 @ 32 °C | 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 |
| 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 |
| Boiling Point | 84-85 °C @ 14-15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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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Quick conversion
MW = 232.06 g/mol; density = 1.590 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9I.
