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Cyclohexyldiphenylphosphine Oxide
CAS: 13689-20-8 | C18H21OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13689-20-8
Molecular Formula:
C18H21OP
Molecular Mass:
284.34 g/mol
Names and Synonyms:
Cyclohexyldiphenylphosphine Oxide
Phosphine oxide, cyclohexyldiphenyl-
Cyclohexyldiphenylphosphine oxide
Diphenylcyclohexylphosphine oxide
[Cyclohexyl(phenyl)phosphoryl]benzene
Identifiers:
SMILES:
O=P(c1ccccc1)(c1ccccc1)C1CCCCC1
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
Key Properties
Melting Point
165-166 °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 | 284.34 g/mol | CAS Common Chemistry |
| 284.33900000000006 g/mol | RDKit | |
| 284.133001922 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 |
| Molar Refractivity | 86.63150000000006 | RDKit |
