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2-(Di-Tert-Butylphosphino)-2′-Methyl-1,1′-Biphenyl
CAS: 255837-19-5 | C21H29P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
255837-19-5
Molecular Formula:
C21H29P
Molecular Mass:
312.44 g/mol
Names and Synonyms:
2-(Di-Tert-Butylphosphino)-2′-Methyl-1,1′-Biphenyl
Phosphine, bis(1,1-dimethylethyl)(2′-methyl[1,1′-biphenyl]-2-yl)-
Bis(1,1-dimethylethyl)(2′-methyl[1,1′-biphenyl]-2-yl)phosphine
2-(Di-tert-butylphosphino)-2′-methyl-1,1′-biphenyl
2-Di-t-butylphosphino-2′-methylbiphenyl
Identifiers:
SMILES:
Cc1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C
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
Key Properties
Melting Point
91-92 °C
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 | 312.44 g/mol | CAS Common Chemistry |
| 312.43700000000007 g/mol | RDKit | |
| 312.200687558 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 |
| Molar Refractivity | 102.67500000000007 | RDKit |
