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Tris(O-Tolyl)Phosphine
CAS: 6163-58-2 | C21H21P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6163-58-2
Molecular Formula:
C21H21P
Molecular Mass:
304.37 g/mol
Names and Synonyms:
Tris(O-Tolyl)Phosphine
Phosphine, tris(2-methylphenyl)-
Phosphine, tri-o-tolyl-
Tris(2-methylphenyl)phosphine
Tris(o-tolyl)phosphine
Tri-2-tolylphosphine
Tri-o-tolylphosphine
Tris(o-methylphenyl)phosphine
Tris(2-tolyl)phosphine
Tris(2-toluene)phosphine
NSC 116667
TOTP
Tri(2-methylphenyl)phosphine
Tris-o-tolyphosphine
Identifiers:
SMILES:
Cc1ccccc1P(c1ccccc1C)c1ccccc1C
InChI:
InChI=1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3
Key Properties
Melting Point
125 °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 | 304.37 g/mol | CAS Common Chemistry |
| 304.37300000000005 g/mol | RDKit | |
| 304.13808730200003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(o-tolyl)phosphine | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=C(C1)P(C=2C=CC=CC2C)C=3C=CC=CC3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COIOYMYWGDAQPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Tri-o-tolylphosphine | CAS Common Chemistry |
| Tris(o-tolyl)phosphine | 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 | 99.35900000000004 | RDKit |
