Back to Search
Dibenzyl Phosphite
CAS: 17176-77-1 | C14H15O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17176-77-1
Molecular Formula:
C14H15O3P
Molecular Mass:
262.24 g/mol
Names and Synonyms:
Dibenzyl Phosphite
Phosphonic acid, bis(phenylmethyl) ester
Phosphonic acid, dibenzyl ester
Benzyl phosphonate ((C7H7O)2HPO)
Dibenzyl hydrogen phosphite
Dibenzyl phosphite
Dibenzyl phosphonate
Dibenzylphophosphite
Identifiers:
SMILES:
O=[PH](OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C14H15O3P/c15-18(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,18H,11-12H2
Key Properties
Boiling Point
162 °C
CAS Common Chemistry
Melting Point
-5 °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 | 262.24 g/mol | CAS Common Chemistry |
| 262.245 g/mol | RDKit | |
| 262.07588097 g/mol | RDKit | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC=1C=CC=CC1)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15O3P/c15-18(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,18H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MIBXHGZAARWAGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5 °C | CAS Common Chemistry |
| Name | Dibenzyl phosphite | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.809700000000003 | RDKit |
| Molar Refractivity | 71.46350000000004 | RDKit |
