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Tri-P-Tolylphosphine
CAS: 1038-95-5 | C21H21P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1038-95-5
Molecular Formula:
C21H21P
Molecular Mass:
304.37 g/mol
Names and Synonyms:
Tri-P-Tolylphosphine
Phosphine, tris(4-methylphenyl)-
Phosphine, tri-p-tolyl-
Tris(4-methylphenyl)phosphine
Tri-p-tolylphosphine
Tris(p-tolyl)phosphine
Tris(p-methylphenyl)phosphine
Tri(4-methylphenyl)phosphine
NSC 97371
TPTP
TPTP (phosphine)
Identifiers:
SMILES:
Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChI:
InChI=1S/C21H21P/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3
Key Properties
Melting Point
146 °C @ Solvent: Water, Ethanol
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 | 304.37 g/mol | CAS Common Chemistry |
| 304.37300000000005 g/mol | RDKit | |
| 304.13808730200003 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1P(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21P/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXAZIUYTQHYBFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | Tri-p-tolylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.370060000000003 | RDKit |
| Molar Refractivity | 99.35900000000002 | RDKit |
