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Molecule
Tri-M-Tolylphosphine
CAS: 6224-63-1 · C21H21P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6224-63-1
- Molecular Formula
- C21H21P
- Molecular Mass
- 304.37 g/mol
Identifiers
CAS Registry Number
6224-63-1
SMILES
Cc1cccc(P(c2cccc(C)c2)c2cccc(C)c2)c1
InChI Key
LFNXCUNDYSYVJY-UHFFFAOYSA-N
InChI
InChI=1S/C21H21P/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15H,1-3H3
Names and Synonyms
- Tri-M-Tolylphosphine Synonym
- Phosphine, tris(3-methylphenyl)- Synonym
- Phosphine, tri-m-tolyl- Synonym
- Tris(3-methylphenyl)phosphine Synonym
- Tri-m-tolylphosphine Synonym
- Tris(m-methylphenyl)phosphine Synonym
- Tris(m-tolyl)phosphine Synonym
- Tris(3-tolyl)phosphine Synonym
- Tris(3-toluene)phosphine Synonym
- TMTP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.37 g/mol | CAS Common Chemistry |
| 304.3730000000001 g/mol | RDKit | |
| 304.373 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=C(C1)C)P(C2=CC=CC(=C2)C)C3=CC=CC(=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21P/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFNXCUNDYSYVJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Tri-m-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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| 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.
