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Molecule
Triphenylpropylphosphonium
CAS: 15912-75-1 · C21H22P+
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15912-75-1
- Molecular Formula
- C21H22P+
- Molecular Mass
- 305.38 g/mol
Identifiers
CAS Registry Number
15912-75-1
SMILES
CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
MSXNDXIAUQJHNS-UHFFFAOYSA-N
InChI
InChI=1S/C21H22P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1
Names and Synonyms
- Triphenylpropylphosphonium Synonym
- Phosphonium, triphenylpropyl- Synonym
- Triphenylpropylphosphonium Synonym
- Propyltriphenylphosphonium Synonym
- Propyltriphenylphosphonium ion(1+) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.38 g/mol | CAS Common Chemistry |
| 305.38100000000003 g/mol | RDKit | |
| 305.381 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H22P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=MSXNDXIAUQJHNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triphenylpropylphosphonium | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.390500000000003 | RDKit |
| 4.3905 | RDKit | |
| Molar Refractivity | 100.30600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 305.14536375409 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 305.38 g/mol. Edit any field — others recompute live.
