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Diethyl P-[(2-Methylphenyl)Methyl]Phosphonate
CAS: 62778-16-9 | C12H19O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62778-16-9
Molecular Formula:
C12H19O3P
Molecular Mass:
242.25 g/mol
Names and Synonyms:
Diethyl P-[(2-Methylphenyl)Methyl]Phosphonate
Phosphonic acid, P-[(2-methylphenyl)methyl]-, diethyl ester
Phosphonic acid, [(2-methylphenyl)methyl]-, diethyl ester
Diethyl P-[(2-methylphenyl)methyl]phosphonate
Diethyl 2-methylbenzylphosphonate
1-(Diethoxyphosphorylmethyl)-2-methylbenzene
Identifiers:
SMILES:
CCOP(=O)(Cc1ccccc1C)OCC
InChI:
InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3
Key Properties
Boiling Point
115 °C @ Press: 3 Torr
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 | |
| Boiling Point | 115 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-9-7-6-8-11(12)3/h6-9H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SAVIMLRIKAZZCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(2-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 |
