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Diethyl P-[(4-Methoxyphenyl)Methyl]Phosphonate
CAS: 1145-93-3 | C12H19O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1145-93-3
Molecular Formula:
C12H19O4P
Molecular Mass:
258.25 g/mol
Names and Synonyms:
Diethyl P-[(4-Methoxyphenyl)Methyl]Phosphonate
Phosphonic acid, P-[(4-methoxyphenyl)methyl]-, diethyl ester
Phosphonic acid, (p-methoxybenzyl)-, diethyl ester
Phosphonic acid, [(4-methoxyphenyl)methyl]-, diethyl ester
Diethyl P-[(4-methoxyphenyl)methyl]phosphonate
Diethyl (p-methoxybenzyl)phosphonate
Diethyl (4-methoxybenzyl)phosphonate
Diethyl 4-methoxybenzylphosphanate
1-(Diethoxyphosphorylmethyl)-4-methoxybenzene
Identifiers:
SMILES:
CCOP(=O)(Cc1ccc(OC)cc1)OCC
InChI:
InChI=1S/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-6-8-12(14-3)9-7-11/h6-9H,4-5,10H2,1-3H3
Key Properties
Boiling Point
143 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.14 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 258.25 g/mol | CAS Common Chemistry |
| 258.25399999999996 g/mol | RDKit | |
| 258.10209571800004 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1363 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 143 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-6-8-12(14-3)9-7-11/h6-9H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKARVHNAACNYGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(4-methoxyphenyl)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 3.4613000000000023 | RDKit |
| Molar Refractivity | 67.55650000000004 | RDKit |
