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Methyldiphenylphosphine Oxide
CAS: 2129-89-7 | C13H13OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2129-89-7
Molecular Formula:
C13H13OP
Molecular Mass:
216.22 g/mol
Names and Synonyms:
Methyldiphenylphosphine Oxide
Phosphine oxide, methyldiphenyl-
Methyldiphenylphosphine oxide
Diphenylmethylphosphine oxide
NSC 407134
Methyldiphenyloxophosphine
Identifiers:
SMILES:
CP(=O)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
Key Properties
Boiling Point
151-152 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
109-110 °C
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 | 216.22 g/mol | CAS Common Chemistry |
| 216.07040166599998 g/mol | RDKit | |
| Boiling Point | 151-152 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(C=1C=CC=CC1)(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PEGCITODQASXKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | Methyldiphenylphosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.630300000000001 | RDKit |
| Molar Refractivity | 65.68250000000003 | RDKit |
