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Iodobenzene
CAS: 591-50-4 | C6H5I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-50-4
Molecular Formula:
C6H5I
Molecular Mass:
204.01 g/mol
Names and Synonyms:
Iodobenzene
Benzene, iodo-
Iodobenzene
Phenyl iodide
Benzene iodide
NSC 9244
1-Iodobenzene
4-Iodobenzene
Identifiers:
SMILES:
Ic1ccccc1
InChI:
InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
188.4 °C
CAS Common Chemistry
Melting Point
-31.3 °C
CAS Common Chemistry
Density
1.86 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.01 g/mol | CAS Common Chemistry |
| 204.01000000000002 g/mol | RDKit | |
| 203.94359816 g/mol | RDKit | |
| Density | 1.86 g/cm³ | CAS Common Chemistry |
| 1.86059 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iodobenzene | CAS Common Chemistry |
| Boiling Point | 188.4 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=SNHMUERNLJLMHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.3 °C | CAS Common Chemistry |
| Name | Iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.2912 | RDKit |
| Molar Refractivity | 39.15900000000001 | RDKit |
