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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
Names and Synonyms:
4-Chlorophenyl Phosphorodichloridate
Phosphorodichloridic acid, 4-chlorophenyl ester
Phosphorodichloridic acid, p-chlorophenyl ester
Phenol, p-chloro-, phosphorodichloridate
p-Chlorophenyl dichlorophosphate
p-Chlorophenyl phosphorodichloridate
4-Chlorophenyl phosphorodichloridate
4-Chlorophenyl dichlorophosphate
4-Chlorophenyl dichlorophosphinate
1-Chloro-4-dichlorophosphoryloxybenzen
(4-Chlorophenoxy)phosphonoyl dichloride
1-Chloro-4-dichlorophosphoryloxybenzene
Identifiers:
SMILES:
O=P(Cl)(Cl)Oc1ccc(Cl)cc1
InChI:
InChI=1S/C6H4Cl3O2P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H
Key Properties
Boiling Point
95-115 °C @ Press: 0.1 Torr
CAS Common Chemistry
Density
1.52 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 | 245.43 g/mol | CAS Common Chemistry |
| 245.42900000000003 g/mol | RDKit | |
| 243.90144903799998 g/mol | RDKit | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.5236 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 95-115 °C @ Press: 0.1 Torr | 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 |
| Molar Refractivity | 51.39250000000002 | RDKit |
