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
Synonym
Cyanogen chloride ((CN)Cl)
Synonym
Cyanogen chloride
Synonym
Chlorocyanogen
Synonym
Cyanogen chloride (ClCN)
Synonym
Chlorine cyanide (ClCN)
Synonym
Chlorine cyanide
Synonym
Chlorocyanide (ClCN)
Synonym
Chlorocyan
Synonym
Chlorocyanide
Synonym
Cyanochloride (CNCl)
Synonym
Chloronitrile
Synonym
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.70628 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 11.466 | RDKit |