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Diethyl P-[(4-Methylphenyl)Methyl]Phosphonate
CAS: 3762-25-2 | C12H19O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3762-25-2
Molecular Formula:
C12H19O3P
Molecular Mass:
242.25 g/mol
Names and Synonyms:
Diethyl P-[(4-Methylphenyl)Methyl]Phosphonate
Phosphonic acid, P-[(4-methylphenyl)methyl]-, diethyl ester
Phosphonic acid, (p-methylbenzyl)-, diethyl ester
Phosphonic acid, [(4-methylphenyl)methyl]-, diethyl ester
Diethyl P-[(4-methylphenyl)methyl]phosphonate
Diethyl (p-methylbenzyl)phosphonate
Diethyl (4-methylbenzyl)phosphonate
Diethyl p-tolylmethylphosphonate
4-Methylbenzylphosphonic acid diethyl ester
1-(Diethoxyphosphorylmethyl)-4-methylbenzene
Identifiers:
SMILES:
CCOP(=O)(Cc1ccc(C)cc1)OCC
InChI:
InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
Key Properties
Boiling Point
160-163 °C @ Press: 2 Torr
CAS Common Chemistry
Density
1.08 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 | 242.25 g/mol | CAS Common Chemistry |
| 242.255 g/mol | RDKit | |
| 242.107181098 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0832 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 160-163 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKGBKPZAXXBLJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(4-methylphenyl)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.7611200000000027 | RDKit |
| Molar Refractivity | 65.74150000000004 | RDKit |
