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Molecule
Diphosgene
CAS: 503-38-8 · C2Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 503-38-8
- Molecular Formula
- C2Cl4O2
- Molecular Mass
- 197.83 g/mol
Identifiers
CAS Registry Number
503-38-8
SMILES
O=C(Cl)OC(Cl)(Cl)Cl
InChI Key
HCUYBXPSSCRKRF-UHFFFAOYSA-N
InChI
InChI=1S/C2Cl4O2/c3-1(7)8-2(4,5)6
Names and Synonyms
- Diphosgene Synonym
- Diphosgene Synonym
- Methanol, trichloro-, chloroformate Synonym
- Carbonochloridic acid, trichloromethyl ester Synonym
- Formic acid, chloro-, trichloromethyl ester Synonym
- Trichloromethyl chloroformate Synonym
- Diphosgen Synonym
- Trichloromethyl chlorocarbonate Synonym
- Trichloromethyl carbonochloridate Synonym
- Chloroformic acid trichloromethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.83 g/mol | CAS Common Chemistry |
| 197.83200000000002 g/mol | RDKit | |
| 197.832 g/mol | RDKit | |
| 197.82 g/mol | chempirical lib | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.6525 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphosgene | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)OC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2Cl4O2/c3-1(7)8-2(4,5)6 | CAS Common Chemistry |
| InChI Key | InChIKey=HCUYBXPSSCRKRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57 °C | CAS Common Chemistry |
| Name | Diphosgene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6895 | RDKit |
| Molar Refractivity | 32.624 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 195.86523996 g/mol | RDKit |
| Boiling Point | 128 °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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Quick conversion
MW = 197.83 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
