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Molecule
2-(Di-Tert-Butylphosphino)-2′-Methyl-1,1′-Biphenyl
CAS: 255837-19-5 · C21H29P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 255837-19-5
- Molecular Formula
- C21H29P
- Molecular Mass
- 312.44 g/mol
Identifiers
CAS Registry Number
255837-19-5
SMILES
Cc1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C
InChI Key
UJONYAVMBYXBJQ-UHFFFAOYSA-N
InChI
InChI=1S/C21H29P/c1-16-12-8-9-13-17(16)18-14-10-11-15-19(18)22(20(2,3)4)21(5,6)7/h8-15H,1-7H3
Names and Synonyms
- 2-(Di-Tert-Butylphosphino)-2′-Methyl-1,1′-Biphenyl Synonym
- Phosphine, bis(1,1-dimethylethyl)(2′-methyl[1,1′-biphenyl]-2-yl)- Synonym
- Bis(1,1-dimethylethyl)(2′-methyl[1,1′-biphenyl]-2-yl)phosphine Synonym
- 2-(Di-tert-butylphosphino)-2′-methyl-1,1′-biphenyl Synonym
- 2-Di-t-butylphosphino-2′-methylbiphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.44 g/mol | CAS Common Chemistry |
| 312.43700000000007 g/mol | RDKit | |
| 312.437 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=C(C1)C=2C=CC=CC2C)P(C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H29P/c1-16-12-8-9-13-17(16)18-14-10-11-15-19(18)22(20(2,3)4)21(5,6)7/h8-15H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UJONYAVMBYXBJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 2-(Di-tert-butylphosphino)-2′-methyl-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 6.3662200000000055 | RDKit |
| 6.3662 | RDKit | |
| 6.22 | chempirical lib | |
| Molar Refractivity | 102.67500000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 312.200687558 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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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 = 312.44 g/mol. Edit any field — others recompute live.
