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Molecule
Diphosphoryl Chloride
CAS: 13498-14-1 · Cl4O3P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13498-14-1
- Molecular Formula
- Cl4O3P2
- Molecular Mass
- 251.76 g/mol
Identifiers
CAS Registry Number
13498-14-1
SMILES
O=P(Cl)(Cl)OP(=O)(Cl)Cl
InChI Key
CNTIXUGILVWVHR-UHFFFAOYSA-N
InChI
InChI=1S/Cl4O3P2/c1-8(2,5)7-9(3,4)6
Names and Synonyms
- Diphosphoryl Chloride Synonym
- Diphosphoryl chloride Synonym
- Pyrophosphoryl chloride Synonym
- Phosphorodichloridic anhydride Synonym
- Tetrachloropyrophosphoric acid Synonym
- Phosphorus chloride oxide (P2Cl4O3) Synonym
- Pyrophosphoryl tetrachloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.76 g/mol | CAS Common Chemistry |
| 251.757 g/mol | RDKit | |
| 251.745 g/mol | chempirical lib | |
| Density | 1.82 g/cm³ | CAS Common Chemistry |
| 1.820 g/cm3 @ 415 °C | CAS Common Chemistry | |
| Boiling Point | 65 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(Cl)(Cl)OP(=O)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/Cl4O3P2/c1-8(2,5)7-9(3,4)6 | CAS Common Chemistry |
| InChI Key | InChIKey=CNTIXUGILVWVHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diphosphoryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.1744 | RDKit |
| Molar Refractivity | 39.71 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.80767783999997 g/mol | RDKit |
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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MW = 251.76 g/mol; density = 1.820 g/mL. Edit any field — others recompute live.
