Back to Search
Molecule
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
Identifiers
CAS Registry Number
824-72-6
SMILES
O=P(Cl)(Cl)c1ccccc1
InChI Key
IBDMRHDXAQZJAP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2OP/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Phenylphosphonic Dichloride Synonym
- Phosphonic dichloride, P-phenyl- Synonym
- Phosphonic dichloride, phenyl- Synonym
- P-Phenylphosphonic dichloride Synonym
- Benzenephosphonyl chloride Synonym
- Phenylphosphonic acid dichloride Synonym
- Phenylphosphonyl dichloride Synonym
- Phenyldichlorophosphine oxide Synonym
- Phenylphosphonic dichloride Synonym
- Benzenephosphonic dichloride Synonym
- Dichlorophenylphosphine oxide Synonym
- Phenylphosphoryl dichloride Synonym
- NSC 66477 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.98 g/mol | CAS Common Chemistry |
| 194.98500000000004 g/mol | RDKit | |
| 194.985 g/mol | RDKit | |
| 194.979 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.197 g/cm3 @ 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 |
| 2.9826 | RDKit | |
| Molar Refractivity | 45.388500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.94550676999998 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
Convert
Quick conversion
MW = 194.98 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
