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Molecule
1-Iodo-2,3-Dimethylbenzene
CAS: 31599-60-7 · C8H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31599-60-7
- Molecular Formula
- C8H9I
- Molecular Mass
- 232.06 g/mol
Identifiers
CAS Registry Number
31599-60-7
SMILES
Cc1cccc(I)c1C
InChI Key
DANMWBNOPFBJSZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9I/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
Names and Synonyms
- 1-Iodo-2,3-Dimethylbenzene Systematic Name
- Benzene, 1-iodo-2,3-dimethyl- Synonym
- o-Xylene, 3-iodo- Synonym
- 1-Iodo-2,3-dimethylbenzene Synonym
- 3-Iodo-o-xylene Synonym
- 1,2-Dimethyl-3-iodobenzene Synonym
- 3-Iodo-1,2-dimethylbenzene Synonym
- 2,3-Dimethyl-1-iodobenzene Synonym
- 2,3-Dimethyliodobenzene 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 | |
| Canonical SMILES | IC1=CC=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9I/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DANMWBNOPFBJSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-2,3-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 |
| Boiling Point | 80-82 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
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.
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MW = 232.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9I.
