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Acetyl Iodide
CAS: 507-02-8 | C2H3IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
507-02-8
Molecular Formula:
C2H3IO
Molecular Mass:
169.95 g/mol
Names and Synonyms:
Acetyl Iodide
Acetyl iodide
Identifiers:
SMILES:
CC(=O)I
InChI:
InChI=1S/C2H3IO/c1-2(3)4/h1H3
Key Properties
Boiling Point
108 °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 | 169.95 g/mol | CAS Common Chemistry |
| 169.949 g/mol | RDKit | |
| 169.922862716 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetyl_iodide | CAS Common Chemistry |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(I)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H3IO/c1-2(3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LEKJTGQWLAUGQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetyl iodide | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9679 | RDKit |
| Molar Refractivity | 24.700999999999997 | RDKit |
