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Molecule
Diethyl P-(Phenylmethyl)Phosphonate
CAS: 1080-32-6 · C11H17O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1080-32-6
- Molecular Formula
- C11H17O3P
- Molecular Mass
- 228.23 g/mol
Identifiers
CAS Registry Number
1080-32-6
SMILES
CCOP(=O)(Cc1ccccc1)OCC
InChI Key
AIPRAPZUGUTQKX-UHFFFAOYSA-N
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
Names and Synonyms
- Diethyl P-(Phenylmethyl)Phosphonate Synonym
- Phosphonic acid, P-(phenylmethyl)-, diethyl ester Synonym
- Phosphonic acid, benzyl-, diethyl ester Synonym
- Phosphonic acid, (phenylmethyl)-, diethyl ester Synonym
- Diethyl P-(phenylmethyl)phosphonate Synonym
- Diethyl benzylphosphonate Synonym
- (Diethoxyphosphonomethyl)benzene Synonym
- Benzyl diethyl phosphonate Synonym
- Diethyl (phenylmethyl)phosphonate Synonym
- NSC 62294 Synonym
- Benzylphosphonic acid diethyl ester Synonym
- JC 228 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.23 g/mol | CAS Common Chemistry |
| 228.228 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1189 g/cm3 @ 00 °C | 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 |
| 3.4527 | RDKit | |
| Molar Refractivity | 61.00450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 228.091531034 g/mol | RDKit |
| Boiling Point | 153-155 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 228.23 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
