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Molecule
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
Identifiers
CAS Registry Number
6163-58-2
SMILES
Cc1ccccc1P(c1ccccc1C)c1ccccc1C
InChI Key
COIOYMYWGDAQPM-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(O-Tolyl)Phosphine Synonym
- Phosphine, tris(2-methylphenyl)- Synonym
- Phosphine, tri-o-tolyl- Synonym
- Tris(2-methylphenyl)phosphine Synonym
- Tris(o-tolyl)phosphine Synonym
- Tri-2-tolylphosphine Synonym
- Tri-o-tolylphosphine Synonym
- Tris(o-methylphenyl)phosphine Synonym
- Tris(2-tolyl)phosphine Synonym
- Tris(2-toluene)phosphine Synonym
- NSC 116667 Synonym
- TOTP Synonym
- Tri(2-methylphenyl)phosphine Synonym
- Tris-o-tolyphosphine 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 | |
| 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 |
| 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 | 99.35900000000004 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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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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.
