Back to Search
Dimethyl P-Phenylphosphonate
CAS: 2240-41-7 | C8H11O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2240-41-7
Molecular Formula:
C8H11O3P
Molecular Mass:
186.15 g/mol
Names and Synonyms:
Dimethyl P-Phenylphosphonate
Phosphonic acid, P-phenyl-, dimethyl ester
Phosphonic acid, phenyl-, dimethyl ester
Dimethyl P-phenylphosphonate
Dimethyl phenylphosphonate
Dimethyl benzenephosphonate
Phenylphosphonic acid dimethyl ester
Dimethoxyphenylphosphine oxide
NSC 62258
O,O-Dimethyl phenylphosphonate
Identifiers:
SMILES:
COP(=O)(OC)c1ccccc1
InChI:
InChI=1S/C8H11O3P/c1-10-12(9,11-2)8-6-4-3-5-7-8/h3-7H,1-2H3
Key Properties
Boiling Point
103-104 °C @ Press: 4 Torr
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 | 186.15 g/mol | CAS Common Chemistry |
| 186.14700000000002 g/mol | RDKit | |
| 186.044580842 g/mol | RDKit | |
| Boiling Point | 103-104 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OC)(OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11O3P/c1-10-12(9,11-2)8-6-4-3-5-7-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OXDOANYFRLHSML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl P-phenylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7977999999999998 | RDKit |
| Molar Refractivity | 47.70050000000003 | RDKit |
