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Molecule
4-Chlorophenyl Phosphorodichloridate
CAS: 772-79-2 · C6H4Cl3O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 772-79-2
- Molecular Formula
- C6H4Cl3O2P
- Molecular Mass
- 245.43 g/mol
Identifiers
CAS Registry Number
772-79-2
SMILES
O=P(Cl)(Cl)Oc1ccc(Cl)cc1
InChI Key
CCZMQYGSXWZFKI-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl3O2P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H
Names and Synonyms
- 4-Chlorophenyl Phosphorodichloridate Synonym
- Phosphorodichloridic acid, 4-chlorophenyl ester Synonym
- Phosphorodichloridic acid, p-chlorophenyl ester Synonym
- Phenol, p-chloro-, phosphorodichloridate Synonym
- p-Chlorophenyl dichlorophosphate Synonym
- p-Chlorophenyl phosphorodichloridate Synonym
- 4-Chlorophenyl phosphorodichloridate Synonym
- 4-Chlorophenyl dichlorophosphate Synonym
- 4-Chlorophenyl dichlorophosphinate Synonym
- 1-Chloro-4-dichlorophosphoryloxybenzen Synonym
- (4-Chlorophenoxy)phosphonoyl dichloride Synonym
- 1-Chloro-4-dichlorophosphoryloxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.43 g/mol | CAS Common Chemistry |
| 245.42900000000003 g/mol | RDKit | |
| 245.429 g/mol | RDKit | |
| 245.42 g/mol | chempirical lib | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.5236 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=P(Cl)(Cl)OC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl3O2P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CCZMQYGSXWZFKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorophenyl phosphorodichloridate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.304500000000002 | RDKit |
| 4.3045 | RDKit | |
| Molar Refractivity | 51.39250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.90144903799998 g/mol | RDKit |
| Boiling Point | 95-115 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 245.43 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl3O2P.
