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Molecule
Dibenzyl Phosphite
CAS: 17176-77-1 · C14H15O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17176-77-1
- Molecular Formula
- C14H15O3P
- Molecular Mass
- 262.24 g/mol
Identifiers
CAS Registry Number
17176-77-1
SMILES
O=[PH](OCc1ccccc1)OCc1ccccc1
InChI Key
MIBXHGZAARWAGI-UHFFFAOYSA-N
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
Names and Synonyms
- Dibenzyl Phosphite Synonym
- Phosphonic acid, bis(phenylmethyl) ester Synonym
- Phosphonic acid, dibenzyl ester Synonym
- Benzyl phosphonate ((C7H7O)2HPO) Synonym
- Dibenzyl hydrogen phosphite Synonym
- Dibenzyl phosphite Synonym
- Dibenzyl phosphonate Synonym
- Dibenzylphophosphite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.24 g/mol | CAS Common Chemistry |
| 262.245 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 |
| 3.8097 | RDKit | |
| Molar Refractivity | 71.46350000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 262.07588097 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 262.24 g/mol. Edit any field — others recompute live.
