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Phosphoryl Chloride
CAS: 10025-87-3 | Cl3OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10025-87-3
Molecular Formula:
Cl3OP
Molecular Weight:
153.332 g/mol
Names and Synonyms:
Phosphoryl Chloride
Phosphorus monoxide trichloride
Trichlorophosphorus oxide
Phosphoroxychloride
Phosphoryl chloride
Phosphonyl trichloride
Phosphorus trichloride oxide
Phosphorus oxychloride
Phosphorus chloride oxide (PCl3O)
Phosphoroxytrichloride
Phosphoric chloride
Phosphorus oxide trichloride
Trichlorophosphine oxide
Phosphorus oxytrichloride
Phosphoric trichloride
Phosphorous chloride oxide (POCl3)
Phosphoryl trichloride
Phosphorus chloride oxide (POCl3)
Identifiers:
SMILES:
O=P(Cl)(Cl)Cl
InChI:
InChI=1S/Cl3OP/c1-5(2,3)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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.33 g/mol | Legacy Database |
| density | 1.65 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Phosphoryl_chloride | Legacy Database | |
| cas-boiling-point | 105.8 °C | Legacy Database | |
| cas-canonical-smile | O=P(Cl)(Cl)Cl | Legacy Database | |
| cas-density | 1.645 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/Cl3OP/c1-5(2,3)4 | Legacy Database | |
| cas-inchi-key | InChIKey=XHXFXVLFKHQFAL-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 1.25 °C | Legacy Database | |
| cas-name | Phosphorus oxychloride | Legacy Database | |
| wikipedia-name | Phosphoryl chloride | Legacy Database | |
| LogP | 2.8109 | RDKit | |
| Molecular | Molecular Weight | 153.332 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.87523428999998 g/mol | RDKit |
| Heavy | Heavy Atom Count | 5 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 25.1655 | RDKit |
