CSCl2
Thiophosgene · Thiocarbonyl chloride
Thiophosgene is a reactive organosulfur compound primarily used as a versatile reagent in organic synthesis. It is frequently employed to introduce the thiocarbonyl group into various chemical structures during the production of pharmaceuticals and agricultural chemicals.
Key Properties
Cross-validated computational properties for Thiophosgene, 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.
Reported Structures
Lowest-energy structures reported for CSCl2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.96 | 0.1606 | -7.548 | 1.76 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 4.48 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.23 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.72 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Thiophosgene is used.
Frequently Asked Questions
Common questions about Thiophosgene, answered from cross-validated data.
What is CSCl2?
Thiophosgene is a reactive organosulfur compound primarily used as a versatile reagent in organic synthesis. It is frequently employed to introduce the thiocarbonyl group into various chemical structures during the production of pharmaceuticals and agricultural chemicals.
What is CSCl2 used for?
What is the band gap of CSCl2?
Is CSCl2 a metal, semiconductor, or insulator?
Is CSCl2 thermodynamically stable?
What is the crystal structure of CSCl2?
What is the density of CSCl2?
How many polymorphs of CSCl2 are known?
What elements does CSCl2 contain?
Where does the data for CSCl2 come from?
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).
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