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Molecule
2-Diphenylphosphinobenzaldehyde
CAS: 50777-76-9 · C19H15OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50777-76-9
- Molecular Formula
- C19H15OP
- Molecular Mass
- 290.30 g/mol
Identifiers
CAS Registry Number
50777-76-9
SMILES
O=Cc1ccccc1P(c1ccccc1)c1ccccc1
InChI Key
DRCPJRZHAJMWOU-UHFFFAOYSA-N
InChI
InChI=1S/C19H15OP/c20-15-16-9-7-8-14-19(16)21(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-15H
Names and Synonyms
- 2-Diphenylphosphinobenzaldehyde Synonym
- Benzaldehyde, 2-(diphenylphosphino)- Synonym
- 2-(Diphenylphosphino)benzaldehyde Synonym
- o-(Diphenylphosphino)benzaldehyde Synonym
- (2-Formylphenyl)diphenylphosphine Synonym
- 2-Diphenylphosphanylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.30 g/mol | CAS Common Chemistry |
| 290.302 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Diphenylphosphinobenzaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1P(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15OP/c20-15-16-9-7-8-14-19(16)21(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=DRCPJRZHAJMWOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-117 °C | CAS Common Chemistry |
| Name | 2-(Diphenylphosphino)benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2573000000000016 | RDKit |
| 3.2573 | RDKit | |
| 3.53 | chempirical lib | |
| Molar Refractivity | 90.53550000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 290.08605173 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 = 290.30 g/mol. Edit any field — others recompute live.
