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Di-1-Adamantylphosphine
CAS: 131211-27-3 | C20H31P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131211-27-3
Molecular Formula:
C20H31P
Molecular Mass:
302.44 g/mol
Names and Synonyms:
Di-1-Adamantylphosphine
Phosphine, bis(tricyclo[3.3.1.13,7]dec-1-yl)-
Bis(tricyclo[3.3.1.13,7]dec-1-yl)phosphine
Di-1-adamantylphosphine
Diadamantylphosphine
Bis(adamant-1-yl)phosphine
Identifiers:
SMILES:
C1C2CC3CC1CC(PC14CC5CC(CC(C5)C1)C4)(C2)C3
InChI:
InChI=1S/C20H31P/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18,21H,1-12H2
Key Properties
Melting Point
174-176 °C @ Solvent: Diethyl ether
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 | 302.44 g/mol | CAS Common Chemistry |
| 302.4420000000001 g/mol | RDKit | |
| 302.216337622 g/mol | RDKit | |
| Canonical SMILES | P(C12CC3CC(CC(C3)C1)C2)C45CC6CC(CC(C6)C4)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C20H31P/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18,21H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RRRZOLBZYZWQBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-176 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Di-1-adamantylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.602500000000005 | RDKit |
| Molar Refractivity | 90.12100000000007 | RDKit |
