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Phosphorodichloridic Acid, Phenyl Ester
CAS: 770-12-7 | C6H5Cl2O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
770-12-7
Molecular Formula:
C6H5Cl2O2P
Molecular Mass:
210.98 g/mol
Names and Synonyms:
Phosphorodichloridic Acid, Phenyl Ester
Phosphorodichloridic acid, phenyl ester
Phenyl phosphorodichloridate
Phenylphosphoric dichloride
Phenoxydichlorophosphine oxide
Phenyl dichlorophosphate
Dichlorophenoxyphosphine oxide
Phenoxyphosphoryl dichloride
Phenyl dichlorophosphinate
NSC 44412
Identifiers:
SMILES:
O=P(Cl)(Cl)Oc1ccccc1
InChI:
InChI=1S/C6H5Cl2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
242 °C
CAS Common Chemistry
Density
1.41 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 | 210.98 g/mol | CAS Common Chemistry |
| 210.98400000000004 g/mol | RDKit | |
| 209.94042138999998 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4145 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 242 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(Cl)(Cl)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2O2P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=TXFOLHZMICYNRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phosphorodichloridic acid, phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.6511000000000013 | RDKit |
| Molar Refractivity | 46.382500000000014 | RDKit |
