CNCl
Cyanogen chloride · Chlorocyanogen
Cyanogen chloride is a reactive, metastable chemical intermediate widely employed in the industrial synthesis of agricultural and industrial products.
About Cyanogen chloride
Cyanogen chloride is a volatile, insulating molecular compound characterized by its metastable nature. It serves as a vital building block in organic synthesis, particularly in the production of various herbicides and optical brighteners.
Due to its unique chemical reactivity, it is highly valued in industrial processes where precise molecular functionalization is required. Its wide-gap electronic structure reflects its role as a stable, yet reactive, intermediate in complex chemical pathways.
Key Properties
Cross-validated computational properties for Cyanogen chloride, aggregated across 3 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CNCl. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| — | — | 3.62 | 0.0365 | -0.150 | — |
| C2/c (No. 15) | monoclinic | 3.50 | 0.0679 | 0.062 | — |
| C2/c (No. 15) | monoclinic | 3.79 | 0.0953 | -6.645 | 1.91 |
| Pmmn (No. 59) | orthorhombic | 5.54 | 0.3630 | 0.357 | — |
| — | — | 5.78 | 0.3634 | 0.177 | — |
| — | — | 5.72 | 0.3689 | 0.183 | — |
| Pmmn (No. 59) | orthorhombic | 5.70 | 0.3737 | 0.367 | — |
| Pm (No. 6) | monoclinic | 5.44 | 0.3937 | 0.387 | — |
| Pmmn (No. 59) | orthorhombic | 5.84 | 0.4210 | -6.319 | 1.41 |
| P4mm (No. 99) | tetragonal | 4.43 | 1.0863 | 1.080 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 1.6828 | -5.057 | 2.30 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 3.4320 | 3.426 | — |
Applications
Where Cyanogen chloride is used.
Frequently Asked Questions
Common questions about Cyanogen chloride, answered from cross-validated data.
What is CNCl?
Cyanogen chloride is a reactive, metastable chemical intermediate widely employed in the industrial synthesis of agricultural and industrial products.
What is CNCl used for?
What is the band gap of CNCl?
Is CNCl a metal, semiconductor, or insulator?
Is CNCl thermodynamically stable?
What is the crystal structure of CNCl?
How many polymorphs of CNCl are known?
What elements does CNCl contain?
Where does the data for CNCl come from?
How It Compares
As a specialized molecular compound, Cyanogen chloride functions as a distinct chemical agent within its class, serving as a versatile precursor for nitrogen-containing organic derivatives.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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