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Molecule
2′-[Bis(1,1-Dimethylethyl)Phosphino]-N,N-Dimethyl[1,1′-Biphenyl]-2-Amine
CAS: 224311-49-3 · C22H32NP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 224311-49-3
- Molecular Formula
- C22H32NP
- Molecular Mass
- 341.48 g/mol
Identifiers
CAS Registry Number
224311-49-3
SMILES
CN(C)c1ccccc1-c1ccccc1P(C(C)(C)C)C(C)(C)C
InChI Key
PHLPNEHPCYZBNZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H32NP/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8/h9-16H,1-8H3
Names and Synonyms
- 2′-[Bis(1,1-Dimethylethyl)Phosphino]-N,N-Dimethyl[1,1′-Biphenyl]-2-Amine Systematic Name
- [1,1′-Biphenyl]-2-amine, 2′-[bis(1,1-dimethylethyl)phosphino]-N,N-dimethyl- Synonym
- 2′-[Bis(1,1-dimethylethyl)phosphino]-N,N-dimethyl[1,1′-biphenyl]-2-amine Synonym
- 2-(Di-tert-butylphosphino)-2′-(dimethylamino)biphenyl Synonym
- 2′-(Di-tert-butylphosphino)-N,N-dimethylbiphenyl-2-amine Synonym
- t-BuDavePhos Synonym
- 2-[Di(tert-butyl)phosphino]-2′-(dimethylamino)-[1,1′-biphenyl] Synonym
- Di-tert-butyl[2-[2-(dimethylamino)phenyl]phenyl]phosphine Synonym
- 2-(2-Ditert-butylphosphanylphenyl)-N,N-dimethylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.48 g/mol | CAS Common Chemistry |
| 341.4790000000001 g/mol | RDKit | |
| 341.479 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=C(C1)C=2C=CC=CC2P(C(C)(C)C)C(C)(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H32NP/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8/h9-16H,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHLPNEHPCYZBNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | 2′-[Bis(1,1-dimethylethyl)phosphino]-N,N-dimethyl[1,1′-biphenyl]-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 6.123800000000006 | RDKit |
| 6.1238 | RDKit | |
| 6.25 | chempirical lib | |
| Molar Refractivity | 112.26500000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 341.22723665399997 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
160
140
120
100
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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 = 341.48 g/mol. Edit any field — others recompute live.
