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Molecule
Cyclohexyldiphenylphosphine Oxide
CAS: 13689-20-8 · C18H21OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13689-20-8
- Molecular Formula
- C18H21OP
- Molecular Mass
- 284.34 g/mol
Identifiers
CAS Registry Number
13689-20-8
SMILES
O=P(c1ccccc1)(c1ccccc1)C1CCCCC1
InChI Key
ICVUZKQDJNUMKC-UHFFFAOYSA-N
InChI
InChI=1S/C18H21OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-2,4-7,10-13,18H,3,8-9,14-15H2
Names and Synonyms
- Cyclohexyldiphenylphosphine Oxide Common Name
- Phosphine oxide, cyclohexyldiphenyl- Synonym
- Cyclohexyldiphenylphosphine oxide Synonym
- Diphenylcyclohexylphosphine oxide Synonym
- [Cyclohexyl(phenyl)phosphoryl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.34 g/mol | CAS Common Chemistry |
| 284.33900000000006 g/mol | RDKit | |
| 284.339 g/mol | RDKit | |
| Canonical SMILES | O=P(C=1C=CC=CC1)(C=2C=CC=CC2)C3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H21OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-2,4-7,10-13,18H,3,8-9,14-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ICVUZKQDJNUMKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | Cyclohexyldiphenylphosphine oxide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.333200000000003 | RDKit |
| 4.3332 | RDKit | |
| 4.52 | chempirical lib | |
| Molar Refractivity | 86.63150000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 284.133001922 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 = 284.34 g/mol. Edit any field — others recompute live.
