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Iodoacetonitrile
CAS: 624-75-9 | C2H2IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-75-9
Molecular Formula:
C2H2IN
Molecular Mass:
166.95 g/mol
Names and Synonyms:
Iodoacetonitrile
Acetonitrile, iodo-
Iodoacetonitrile
Cyanoiodomethane
Cyanomethyl iodide
Iodomethyl cyanide
NSC 81208
1-Iodoacetonitrile
2-Iodoacetonitrile
Identifiers:
SMILES:
N#CCI
InChI:
InChI=1S/C2H2IN/c3-1-2-4/h1H2
Key Properties
Boiling Point
185 °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 | 166.95 g/mol | CAS Common Chemistry |
| 166.94899999999998 g/mol | RDKit | |
| 166.923197064 g/mol | RDKit | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCI | CAS Common Chemistry |
| InChI | InChI=1S/C2H2IN/c3-1-2-4/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VODKOOOHHCAWFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iodoacetonitrile | 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 | 23.79 Ų | RDKit |
| LogP | 0.94498 | RDKit |
| Molar Refractivity | 24.499999999999996 | RDKit |
