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Molecule
Cyanogen Chloride
CAS: 506-77-4 · CClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 506-77-4
- Molecular Formula
- CClN
- Molecular Mass
- 61.47 g/mol
Identifiers
CAS Registry Number
506-77-4
SMILES
N#CCl
InChI Key
QPJDMGCKMHUXFD-UHFFFAOYSA-N
InChI
InChI=1S/CClN/c2-1-3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 61.47 g/mol | CAS Common Chemistry |
| 61.471000000000004 g/mol | RDKit | |
| 61.471 g/mol | RDKit | |
| 61.468 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.186 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanogen_chloride | 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 |
| 0.7063 | RDKit | |
| Molar Refractivity | 11.466 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 60.971926679999996 g/mol | RDKit |
| Boiling Point | 12.7 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 61.47 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
