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Molecule
Phosphorodichloridic Acid, 2-Chlorophenyl Ester
CAS: 15074-54-1 · C6H4Cl3O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15074-54-1
- Molecular Formula
- C6H4Cl3O2P
- Molecular Mass
- 245.43 g/mol
Identifiers
CAS Registry Number
15074-54-1
SMILES
O=P(Cl)(Cl)Oc1ccccc1Cl
InChI Key
VLDPXPPHXDGHEW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl3O2P/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H
Names and Synonyms
- Phosphorodichloridic Acid, 2-Chlorophenyl Ester Systematic Name
- Phosphorodichloridic acid, 2-chlorophenyl ester Synonym
- Phosphorodichloridic acid, o-chlorophenyl ester Synonym
- Phenol, o-chloro-, phosphorodichloridate Synonym
- o-Chlorophenyl dichlorophosphate Synonym
- o-Chlorophenyl phosphorodichloridate Synonym
- 2-Chlorophenyl phosphorodichloridate Synonym
- 2-Chlorophenyl dichlorophosphate Synonym
- 2-Chlorophenyl phosphodichloridate Synonym
- 2-Chlorophenyl dichlorophosphinate Synonym
- (2-Chlorophenoxy)phosphonoyl dichloride Synonym
- 1-Chloro-2-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 | |
| Canonical SMILES | O=P(Cl)(Cl)OC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl3O2P/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VLDPXPPHXDGHEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphorodichloridic acid, 2-chlorophenyl ester | 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 | 51.39250000000001 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 | 85 °C @ 0.6 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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140
120
100
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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 = 245.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Cl3O2P.
