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Molecule
1-Ethyl-2-Iodobenzene
CAS: 18282-40-1 · C8H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18282-40-1
- Molecular Formula
- C8H9I
- Molecular Mass
- 232.06 g/mol
Identifiers
CAS Registry Number
18282-40-1
SMILES
CCc1ccccc1I
InChI Key
ZEJZDNMOGNUIHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9I/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3
Names and Synonyms
- 1-Ethyl-2-Iodobenzene Systematic Name
- Benzene, 1-ethyl-2-iodo- Synonym
- 1-Ethyl-2-iodobenzene Synonym
- o-Ethyliodobenzene Synonym
- 1-Iodo-2-ethylbenzene Synonym
- 2-Ethyliodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.06 g/mol | CAS Common Chemistry |
| 232.06399999999996 g/mol | RDKit | |
| 232.064 g/mol | RDKit | |
| Boiling Point | 220-221 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1C=CC=CC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9I/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEJZDNMOGNUIHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-2-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.853600000000001 | RDKit |
| 2.8536 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 48.53700000000002 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...
10 ppm
9
8
7
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5
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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.
External Resources
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MW = 232.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9I.
