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Molecule
Triphosgene
CAS: 32315-10-9 · C3Cl6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32315-10-9
- Molecular Formula
- C3Cl6O3
- Molecular Mass
- 296.75 g/mol
Identifiers
CAS Registry Number
32315-10-9
SMILES
O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChI Key
UCPYLLCMEDAXFR-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl6O3/c4-2(5,6)11-1(10)12-3(7,8)9
Names and Synonyms
- Triphosgene Common Name
- Methanol, 1,1,1-trichloro-, 1,1′-carbonate Synonym
- Carbonic acid, bis(trichloromethyl) ester Synonym
- Methanol, trichloro-, carbonate (2:1) Synonym
- Triphosgene Synonym
- Bis(trichloromethyl) carbonate Synonym
- BTC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.75 g/mol | CAS Common Chemistry |
| 296.74800000000005 g/mol | RDKit | |
| 296.748 g/mol | RDKit | |
| 296.73 g/mol | chempirical lib | |
| Density | 1.73 g/cm³ | CAS Common Chemistry |
| 1.73 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triphosgene | CAS Common Chemistry |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl6O3/c4-2(5,6)11-1(10)12-3(7,8)9 | CAS Common Chemistry |
| InChI Key | InChIKey=UCPYLLCMEDAXFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | Triphosgene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.795 | RDKit |
| 3.65 | chempirical lib | |
| Molar Refractivity | 48.14600000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 293.79785994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 296.75 g/mol; density = 1.730 g/mL. Edit any field — others recompute live.
