Back to Search
Molecule
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
Identifiers
CAS Registry Number
62778-16-9
SMILES
CCOP(=O)(Cc1ccccc1C)OCC
InChI Key
SAVIMLRIKAZZCZ-UHFFFAOYSA-N
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
Names and Synonyms
- Diethyl P-[(2-Methylphenyl)Methyl]Phosphonate Synonym
- Phosphonic acid, P-[(2-methylphenyl)methyl]-, diethyl ester Synonym
- Phosphonic acid, [(2-methylphenyl)methyl]-, diethyl ester Synonym
- Diethyl P-[(2-methylphenyl)methyl]phosphonate Synonym
- Diethyl 2-methylbenzylphosphonate Synonym
- 1-(Diethoxyphosphorylmethyl)-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.25 g/mol | CAS Common Chemistry |
| 242.255 g/mol | RDKit | |
| 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 |
| 3.7611 | RDKit | |
| Molar Refractivity | 65.74150000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 242.107181098 g/mol | RDKit |
| Boiling Point | 115 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 242.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19O3P.
