CNCl
Cyanogen chloride · Chlorine cyanide
Cyanogen chloride is a toxic chemical compound that exists as a colorless gas or liquid. It is primarily utilized as a chemical intermediate in the synthesis of various industrial products, including herbicides and optical brighteners.
CClN
Overview
Key Properties
Cross-validated computational properties for Cyanogen chloride, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
3.79–5.84 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.089 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
4 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CNCl, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.79 | 0.0890 | -8.389 | 1.91 |
| Pmmn (No. 59) | orthorhombic | 5.84 | 0.3257 | -8.153 | 1.41 |
| P4/nmm (No. 129) | tetragonal | 0.00 | 1.5875 | -6.891 | 2.30 |
| C2/c (No. 15) | Monoclinic | — | — | — | 1.65 |
| C2/c (No. 15) | Monoclinic | — | — | — | 1.70 |
| C2/c (No. 15) | Monoclinic | — | — | — | 1.67 |
| Pmmn (No. 59) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pc (No. 7) | Monoclinic | — | — | — | 2.94 |
| P4/mnc (No. 128) | tetragonal | — | — | — | 0.55 |
Uses
Applications
Where Cyanogen chloride is used.
Chemical synthesisProduction of herbicidesManufacturing of optical brightenersSynthesis of cyanuric chloride
Reference
Frequently Asked Questions
Common questions about Cyanogen chloride, answered from cross-validated data.
What is CNCl?
Cyanogen chloride is a toxic chemical compound that exists as a colorless gas or liquid. It is primarily utilized as a chemical intermediate in the synthesis of various industrial products, including herbicides and optical brighteners.
More questions
What is CNCl used for?
Cyanogen chloride (CNCl) is used in chemical synthesis, production of herbicides, manufacturing of optical brighteners, and synthesis of cyanuric chloride.
What is the band gap of CNCl?
Cyanogen chloride (CNCl) has a DFT-computed band gap of 3.79–5.84 eV across 16 reported structures.
Is CNCl a metal, semiconductor, or insulator?
With a wide band gap up to 5.84 eV it is an insulator / wide-band-gap material.
Is CNCl thermodynamically stable?
Cyanogen chloride (CNCl) has a lowest energy above hull of 0.089 eV/atom (metastable).
What is the crystal structure of CNCl?
The lowest-energy reported polymorph of Cyanogen chloride (CNCl) is monoclinic symmetry, space group C2/c (No. 15).
What is the density of CNCl?
The computed density of the ground-state structure of Cyanogen chloride (CNCl) is 1.91 g/cm³.
How many polymorphs of CNCl are known?
16 structures of CNCl are reported across 4 databases, spanning 9 distinct space groups.
What elements does CNCl contain?
Cyanogen chloride (CNCl) contains C, Cl, and N (3 elements).
Where does the data for CNCl come from?
CNCl data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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