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Phenylphosphonic Dichloride
CAS: 824-72-6 | C6H5Cl2OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-72-6
Molecular Formula:
C6H5Cl2OP
Molecular Mass:
194.98 g/mol
Names and Synonyms:
Phenylphosphonic Dichloride
Phosphonic dichloride, P-phenyl-
Phosphonic dichloride, phenyl-
P-Phenylphosphonic dichloride
Benzenephosphonyl chloride
Phenylphosphonic acid dichloride
Phenylphosphonyl dichloride
Phenyldichlorophosphine oxide
Phenylphosphonic dichloride
Benzenephosphonic dichloride
Dichlorophenylphosphine oxide
Phenylphosphoryl dichloride
NSC 66477
Identifiers:
SMILES:
O=P(Cl)(Cl)c1ccccc1
InChI:
InChI=1S/C6H5Cl2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
258 °C
CAS Common Chemistry
Melting Point
1 °C
CAS Common Chemistry
Density
1.20 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 | 194.98 g/mol | CAS Common Chemistry |
| 194.98500000000004 g/mol | RDKit | |
| 193.94550676999998 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.197 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(Cl)(Cl)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=IBDMRHDXAQZJAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1 °C | CAS Common Chemistry |
| Name | Phenylphosphonic dichloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9826000000000006 | RDKit |
| Molar Refractivity | 45.388500000000015 | RDKit |
