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Phosgene
CAS: 75-44-5 | CCl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-44-5
Molecular Formula:
CCl2O
Molecular Weight:
98.916 g/mol
Names and Synonyms:
Phosgene
Dichloroformaldehyde
Carbon dichloride oxide
Phosgen
Carbonyl dichloride
Carbonyl chloride
Carbon oxychloride
Chloroformyl chloride
CG
Phosgene
Carbonic dichloride
Identifiers:
SMILES:
O=C(Cl)Cl
InChI:
InChI=1S/CCl2O/c2-1(3)4
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-name | Phosgene None | Legacy Database |
| LogP | 1.584 | RDKit |
| molecular_mass | 98.92 g/mol | Legacy Database |
| density | 1.37 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phosgene None | Legacy Database |
| cas-boiling-point | 8.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)Cl None | Legacy Database |
| cas-density | 1.3719 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/CCl2O/c2-1(3)4 None | Legacy Database |
| cas-inchi-key | InChIKey=YGYAWVDWMABLBF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -118 °C None | Legacy Database |
| wikipedia-name | Phosgene None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.916 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.93261998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.101999999999997 | RDKit |
