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Molecule
Methyldiphenylphosphine Oxide
CAS: 2129-89-7 · C13H13OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2129-89-7
- Molecular Formula
- C13H13OP
- Molecular Mass
- 216.22 g/mol
Identifiers
CAS Registry Number
2129-89-7
SMILES
CP(=O)(c1ccccc1)c1ccccc1
InChI Key
PEGCITODQASXKH-UHFFFAOYSA-N
InChI
InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
Names and Synonyms
- Methyldiphenylphosphine Oxide Synonym
- Phosphine oxide, methyldiphenyl- Synonym
- Methyldiphenylphosphine oxide Synonym
- Diphenylmethylphosphine oxide Synonym
- NSC 407134 Synonym
- Methyldiphenyloxophosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.22 g/mol | 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 |
| 2.6303 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 65.68250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 216.07040166599998 g/mol | RDKit |
| Boiling Point | 151-152 °C @ 10 Torr | CAS Common Chemistry |
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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0 ppm
| 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 = 216.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13OP.
