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Diethyl P-(Phenylmethyl)Phosphonate
CAS: 1080-32-6 | C11H17O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1080-32-6
Molecular Formula:
C11H17O3P
Molecular Mass:
228.23 g/mol
Names and Synonyms:
Diethyl P-(Phenylmethyl)Phosphonate
Phosphonic acid, P-(phenylmethyl)-, diethyl ester
Phosphonic acid, benzyl-, diethyl ester
Phosphonic acid, (phenylmethyl)-, diethyl ester
Diethyl P-(phenylmethyl)phosphonate
Diethyl benzylphosphonate
(Diethoxyphosphonomethyl)benzene
Benzyl diethyl phosphonate
Diethyl (phenylmethyl)phosphonate
NSC 62294
Benzylphosphonic acid diethyl ester
JC 228
Identifiers:
SMILES:
CCOP(=O)(Cc1ccccc1)OCC
InChI:
InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
Key Properties
Boiling Point
153-155 °C @ Press: 12 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 | 228.23 g/mol | CAS Common Chemistry |
| 228.228 g/mol | RDKit | |
| 228.091531034 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1189 g/cm3 @ Temp: 00 °C | CAS Common Chemistry | |
| Boiling Point | 153-155 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIPRAPZUGUTQKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-(phenylmethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.452700000000002 | RDKit |
| Molar Refractivity | 61.00450000000004 | RDKit |
