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Molecule
Phenethyl Iodide
CAS: 17376-04-4 · C8H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17376-04-4
- Molecular Formula
- C8H9I
- Molecular Mass
- 232.06 g/mol
Identifiers
CAS Registry Number
17376-04-4
SMILES
ICCc1ccccc1
InChI Key
KVTHPKXDLVYNCH-UHFFFAOYSA-N
InChI
InChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- Phenethyl Iodide Synonym
- Benzene, (2-iodoethyl)- Synonym
- (2-Iodoethyl)benzene Synonym
- Phenethyl iodide Synonym
- β-Phenethyl iodide Synonym
- 2-Phenylethyl iodide Synonym
- β-Phenylethyl iodide Synonym
- 1-Iodo-2-phenylethane Synonym
- 4-(2-Iodoethyl)benzene Synonym
- 2-Phenyl-1-iodoethane 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 |
| 1.632 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 221-222 °C | CAS Common Chemistry |
| Canonical SMILES | ICCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KVTHPKXDLVYNCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenethyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6641000000000004 | RDKit |
| 2.6641 | RDKit | |
| Molar Refractivity | 49.03300000000002 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
6
5
4
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; density = 1.630 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9I.
