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Allyl Iodide
CAS: 556-56-9 | C3H5I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-56-9
Molecular Formula:
C3H5I
Molecular Mass:
167.98 g/mol
Names and Synonyms:
Allyl Iodide
1-Propene, 3-iodo-
Propene, 3-iodo-
3-Iodo-1-propene
Allyl iodide
3-Iodopropylene
3-Iodopropene
2-Propenyl iodide
NSC 18588
1-Iodo-2-propene
Identifiers:
SMILES:
C=CCI
InChI:
InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2
Key Properties
Boiling Point
103 °C
CAS Common Chemistry
Melting Point
-99.3 °C
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 | 167.98 g/mol | CAS Common Chemistry |
| 167.97699999999998 g/mol | RDKit | |
| 167.94359816 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_iodide | CAS Common Chemistry |
| Boiling Point | 103 °C | CAS Common Chemistry |
| Canonical SMILES | ICC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HFEHLDPGIKPNKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -99.3 °C | CAS Common Chemistry |
| Name | 3-Iodo-1-propene | CAS Common Chemistry |
| Allyl iodide | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6074000000000002 | RDKit |
| Molar Refractivity | 29.083999999999993 | RDKit |
