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Molecule
[2′,6′-Bis(1-Methylethoxy)[1,1′-Biphenyl]-2-Yl]Dicyclohexylphosphine
CAS: 787618-22-8 · C30H43O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 787618-22-8
- Molecular Formula
- C30H43O2P
- Molecular Mass
- 466.65 g/mol
Identifiers
CAS Registry Number
787618-22-8
SMILES
CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1
InChI Key
MXFYYFVVIIWKFE-UHFFFAOYSA-N
InChI
InChI=1S/C30H43O2P/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25/h11-13,18-25H,5-10,14-17H2,1-4H3
Names and Synonyms
- [2′,6′-Bis(1-Methylethoxy)[1,1′-Biphenyl]-2-Yl]Dicyclohexylphosphine Systematic Name
- Phosphine, [2′,6′-bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexyl- Synonym
- [2′,6′-Bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine Synonym
- 2-(Dicyclohexylphosphino)-2′,6′-isopropoxybiphenyl Synonym
- RuPhos Synonym
- 2-(Dicyclohexylphosphino)-2′,6′-di-isopropoxy-1,1′-biphenyl Synonym
- 2-(Dicyclohexylphosphino)-2′,6′-diisopropoxybiphenyl Synonym
- 2-Dicyclohexylphosphino-2′,6′-diisopropoxybiphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.65 g/mol | CAS Common Chemistry |
| 466.6460000000004 g/mol | RDKit | |
| 466.646 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(OC(C)C)=C1C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H43O2P/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25/h11-13,18-25H,5-10,14-17H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MXFYYFVVIIWKFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | [2′,6′-Bis(1-methylethoxy)[1,1′-biphenyl]-2-yl]dicyclohexylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 8.700600000000003 | RDKit |
| 8.7006 | RDKit | |
| 8.66 | chempirical lib | |
| Molar Refractivity | 143.70599999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 466.300067246 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 466.65 g/mol. Edit any field — others recompute live.
