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Molecule
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
Identifiers
CAS Registry Number
657408-07-6
SMILES
COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChI Key
VNFWTIYUKDMAOP-UHFFFAOYSA-N
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
Names and Synonyms
- Sphos Synonym
- Phosphine, dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)- Synonym
- Dicyclohexyl(2′,6′-dimethoxy[1,1′-biphenyl]-2-yl)phosphine Synonym
- 2-Dicyclohexylphosphino-2′,6′-dimethoxybiphenyl Synonym
- 2-(Dicyclohexylphosphino)-2′,6′-dimethoxy-1,1′-biphenyl Synonym
- Dicyclohexyl(2′,6′-dimethoxybiphenyl-2-yl)phosphine Synonym
- S-Phos Synonym
- (2,6-Dimethoxy-1,1′-biphenyl-2-yl)dicyclohexylphosphine Synonym
- (2′,6′-Dimethoxy-[1,1′-Biphenyl]-2-yl)dicyclohexylphosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.54 g/mol | CAS Common Chemistry |
| 410.5380000000004 g/mol | RDKit | |
| 410.538 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 |
| 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 |
| 7.1434 | RDKit | |
| 7.1 | chempirical lib | |
| Molar Refractivity | 125.28200000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 410.23746699000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 410.54 g/mol. Edit any field — others recompute live.
