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Sphos
CAS: 657408-07-6 | C26H35O2P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
657408-07-6
Molecular Formula:
C26H35O2P
Molecular Mass:
410.54 g/mol
Names and Synonyms:
Sphos
Phosphine, dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)-
Dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine
2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl
2-(Dicyclohexylphosphino)-2′,6′-dimethoxy-1,1′-biphenyl
Dicyclohexyl(2′,6′-dimethoxybiphenyl-2-yl)phosphine
S-Phos
(2,6-Dimethoxy-1,1′-biphenyl-2-yl)dicyclohexylphosphine
(2′,6′-Dimethoxy-[1,1′-Biphenyl]-2-yl)dicyclohexylphosphine
Identifiers:
SMILES:
COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChI:
InChI=1S/C26H35O2P/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h9-11,16-21H,3-8,12-15H2,1-2H3
Key Properties
Melting Point
125-127 °C @ Solvent: Acetone
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 | 410.54 g/mol | CAS Common Chemistry |
| 410.5380000000004 g/mol | RDKit | |
| 410.23746699000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/SPhos | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(OC)=C1C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H35O2P/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h9-11,16-21H,3-8,12-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNFWTIYUKDMAOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl | CAS Common Chemistry |
| SPhos | CAS Common Chemistry | |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 7.143400000000006 | RDKit |
| Molar Refractivity | 125.28200000000008 | RDKit |
