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Molecule
Tris(3,5-Dimethylphenyl)Phosphine
CAS: 69227-47-0 · C24H27P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69227-47-0
- Molecular Formula
- C24H27P
- Molecular Mass
- 346.45 g/mol
Identifiers
CAS Registry Number
69227-47-0
SMILES
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChI Key
XRALRSQLQXKXKP-UHFFFAOYSA-N
InChI
InChI=1S/C24H27P/c1-16-7-17(2)11-22(10-16)25(23-12-18(3)8-19(4)13-23)24-14-20(5)9-21(6)15-24/h7-15H,1-6H3
Names and Synonyms
- Tris(3,5-Dimethylphenyl)Phosphine Systematic Name
- Phosphine, tris(3,5-dimethylphenyl)- Synonym
- Tris(3,5-dimethylphenyl)phosphine Synonym
- Tris(3,5-xylyl)phosphine Synonym
- Tri-3,5-xylylphosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.45 g/mol | CAS Common Chemistry |
| 346.4540000000001 g/mol | RDKit | |
| 346.454 g/mol | RDKit | |
| Canonical SMILES | C=1C(=CC(=CC1C)C)P(C=2C=C(C=C(C2)C)C)C=3C=C(C=C(C3)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H27P/c1-16-7-17(2)11-22(10-16)25(23-12-18(3)8-19(4)13-23)24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRALRSQLQXKXKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(3,5-dimethylphenyl)phosphine | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 5.295320000000005 | RDKit |
| 5.2953 | RDKit | |
| Molar Refractivity | 113.57000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 346.185037494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 346.45 g/mol. Edit any field — others recompute live.
