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Molecule
2-(Di-Tert-Butylphosphino)Biphenyl
CAS: 224311-51-7 · C20H27P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 224311-51-7
- Molecular Formula
- C20H27P
- Molecular Mass
- 298.41 g/mol
Identifiers
CAS Registry Number
224311-51-7
SMILES
CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C
InChI Key
CNXMDTWQWLGCPE-UHFFFAOYSA-N
InChI
InChI=1S/C20H27P/c1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16/h7-15H,1-6H3
Names and Synonyms
- 2-(Di-Tert-Butylphosphino)Biphenyl Systematic Name
- Phosphine, [1,1′-biphenyl]-2-ylbis(1,1-dimethylethyl)- Synonym
- [1,1′-Biphenyl]-2-ylbis(1,1-dimethylethyl)phosphine Synonym
- 2-(Di-tert-butylphosphino)biphenyl Synonym
- 2-(Di-tert-butylphosphino)-1,1′-biphenyl Synonym
- Di(tert-butyl)(2-phenylphenyl)phosphine Synonym
- 2-Biphenylyl-di-tert-butylphosphine Synonym
- Di-tert-butyl-o-biphenylphosphine Synonym
- Di(tert-butyl)(1,1′-biphenyl-2-yl)phosphine Synonym
- JohnPhos Synonym
- (Biphenyl-2-yl)bis(tert-butyl)phosphine Synonym
- ([1,1′-Biphenyl]-2-yl)di(tert-butyl)phosphine Synonym
- 2-(Di-t-butylphosphino)biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.41 g/mol | CAS Common Chemistry |
| 298.4100000000001 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC=CC2P(C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H27P/c1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16/h7-15H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNXMDTWQWLGCPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Di-tert-butylphosphino)biphenyl | 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 | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.057800000000006 | RDKit |
| 6.0578 | RDKit | |
| 5.83 | chempirical lib | |
| Molar Refractivity | 97.93800000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 298.185037494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 298.41 g/mol. Edit any field — others recompute live.
