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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 Mass:
61.47 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
Key Properties
Boiling Point
12.7 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-6 °C
CAS Common Chemistry
Density
1.19 g/cm³
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 | 61.47 g/mol | CAS Common Chemistry |
| 61.471000000000004 g/mol | RDKit | |
| 60.971926679999996 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.186 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanogen_chloride | CAS Common Chemistry |
| Boiling Point | 12.7 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCl | CAS Common Chemistry |
| InChI | InChI=1S/CClN/c2-1-3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPJDMGCKMHUXFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | Cyanogen chloride | CAS Common Chemistry |
| Heavy Atom Count | 3 | 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 | 0.70628 | RDKit |
| Molar Refractivity | 11.466 | RDKit |
