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Molecule
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
Identifiers
CAS Registry Number
1038-95-5
SMILES
Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChI Key
WXAZIUYTQHYBFW-UHFFFAOYSA-N
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
Names and Synonyms
- Tri-P-Tolylphosphine Common Name
- Phosphine, tris(4-methylphenyl)- Synonym
- Phosphine, tri-p-tolyl- Synonym
- Tris(4-methylphenyl)phosphine Synonym
- Tri-p-tolylphosphine Synonym
- Tris(p-tolyl)phosphine Synonym
- Tris(p-methylphenyl)phosphine Synonym
- Tri(4-methylphenyl)phosphine Synonym
- NSC 97371 Synonym
- TPTP Synonym
- TPTP (phosphine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.37 g/mol | CAS Common Chemistry |
| 304.37300000000005 g/mol | RDKit | |
| 304.373 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 |
| 4.3701 | RDKit | |
| Molar Refractivity | 99.35900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 304.13808730200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 304.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21P.
