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Molecule
Tribenzylphosphine
CAS: 7650-89-7 · C21H21P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7650-89-7
- Molecular Formula
- C21H21P
- Molecular Mass
- 304.37 g/mol
Identifiers
CAS Registry Number
7650-89-7
SMILES
c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1
InChI Key
IFXORIIYQORRMJ-UHFFFAOYSA-N
InChI
InChI=1S/C21H21P/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
Names and Synonyms
- Tribenzylphosphine Synonym
- Phosphine, tris(phenylmethyl)- Synonym
- Phosphine, tribenzyl- Synonym
- Tris(phenylmethyl)phosphine Synonym
- Tribenzylphosphine 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=CC(=CC1)CP(CC=2C=CC=CC2)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21P/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IFXORIIYQORRMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-95 °C (sublm) | CAS Common Chemistry |
| Name | Tribenzylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.068900000000005 | RDKit |
| 6.0689 | RDKit | |
| Molar Refractivity | 97.35800000000003 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 |
| Boiling Point | 203-210 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
