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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 Mass:
98.92 g/mol
Names and Synonyms:
Phosgene
Carbonic dichloride
Phosgene
CG
Chloroformyl chloride
Carbon oxychloride
Carbonyl chloride
Carbonyl dichloride
Phosgen
Carbon dichloride oxide
Dichloroformaldehyde
Identifiers:
SMILES:
O=C(Cl)Cl
InChI:
InChI=1S/CCl2O/c2-1(3)4
Key Properties
Boiling Point
8.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-118 °C
CAS Common Chemistry
Density
1.37 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 | 98.92 g/mol | CAS Common Chemistry |
| 98.916 g/mol | RDKit | |
| 97.93261998 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3719 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosgene | CAS Common Chemistry |
| Boiling Point | 8.2 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/CCl2O/c2-1(3)4 | CAS Common Chemistry |
| InChI Key | InChIKey=YGYAWVDWMABLBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -118 °C | CAS Common Chemistry |
| Name | Phosgene | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.584 | RDKit |
| Molar Refractivity | 17.101999999999997 | RDKit |
