Back to Search
Cyanogen Chloride
CAS: 506-77-4 | CClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
506-77-4
Molecular Formula:
CClN
Molecular Weight:
61.471000000000004 g/mol
Names and Synonyms:
Cyanogen Chloride
Cyanogen chloride ((CN)Cl)
Cyanogen chloride
Chlorocyanogen
Cyanogen chloride (ClCN)
Chlorine cyanide (ClCN)
Chlorine cyanide
Chlorocyanide (ClCN)
Chlorocyan
Chlorocyanide
Cyanochloride (CNCl)
Chloronitrile
Identifiers:
SMILES:
N#CCl
InChI:
InChI=1S/CClN/c2-1-3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 61.47 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyanogen_chloride None | Legacy Database |
| cas-boiling-point | 12.7 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CCl None | Legacy Database |
| cas-density | 1.186 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/CClN/c2-1-3 None | Legacy Database |
| cas-inchi-key | InChIKey=QPJDMGCKMHUXFD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6 °C None | Legacy Database |
| cas-name | Cyanogen chloride None | Legacy Database |
| wikipedia-name | Cyanogen chloride None | Legacy Database |
| LogP | 0.70628 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 61.471000000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 60.971926679999996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 11.466 | RDKit |
