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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
Names and Synonyms:
Diphosgene
Diphosgene
Methanol, trichloro-, chloroformate
Carbonochloridic acid, trichloromethyl ester
Formic acid, chloro-, trichloromethyl ester
Trichloromethyl chloroformate
Diphosgen
Trichloromethyl chlorocarbonate
Trichloromethyl carbonochloridate
Chloroformic acid trichloromethyl ester
Identifiers:
SMILES:
O=C(Cl)OC(Cl)(Cl)Cl
InChI:
InChI=1S/C2Cl4O2/c3-1(7)8-2(4,5)6
Key Properties
Boiling Point
128 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-57 °C
CAS Common Chemistry
Density
1.65 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.83 g/mol | CAS Common Chemistry |
| 197.83200000000002 g/mol | RDKit | |
| 195.86523996 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.6525 g/cm3 @ Temp: 14 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphosgene | CAS Common Chemistry |
| Boiling Point | 128 °C @ Press: 760 Torr | 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 | RDKit |
