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Diethyl Phenylphosphonate
CAS: 1754-49-0 | C10H15O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1754-49-0
Molecular Formula:
C10H15O3P
Molecular Mass:
214.20 g/mol
Names and Synonyms:
Diethyl Phenylphosphonate
Phosphonic acid, P-phenyl-, diethyl ester
Phosphonic acid, phenyl-, diethyl ester
Diethyl phenylphosphonate
Diethyl benzenephosphonate
Diethoxyphenylphosphine oxide
NSC 5742
Identifiers:
SMILES:
CCOP(=O)(OCC)c1ccccc1
InChI:
InChI=1S/C10H15O3P/c1-3-12-14(11,13-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
Key Properties
Boiling Point
117-118 °C @ Press: 1.5 Torr
CAS Common Chemistry
Density
1.12 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 | 214.20 g/mol | CAS Common Chemistry |
| 214.20100000000002 g/mol | RDKit | |
| 214.07588097 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1155 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 117-118 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15O3P/c1-3-12-14(11,13-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZEGPPPCKHRYGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl phenylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.5780000000000003 | RDKit |
| Molar Refractivity | 56.934500000000035 | RDKit |
