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Molecule
Cyclopentyltriphenylphosphonium Bromide
CAS: 7333-52-0 · C23H24BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7333-52-0
- Molecular Formula
- C23H24BrP
- Molecular Mass
- 411.32 g/mol
Identifiers
CAS Registry Number
7333-52-0
SMILES
[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCCC2)cc1
InChI Key
WZYWSVSFFTZZPE-UHFFFAOYSA-M
InChI
InChI=1S/C23H24P.BrH/c1-4-12-20(13-5-1)24(23-18-10-11-19-23,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17,23H,10-11,18-19H2;1H/q+1;/p-1
Names and Synonyms
- Cyclopentyltriphenylphosphonium Bromide Synonym
- Phosphonium, cyclopentyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, cyclopentyltriphenyl-, bromide Synonym
- Cyclopentyltriphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.32 g/mol | CAS Common Chemistry |
| 411.3230000000002 g/mol | RDKit | |
| 411.323 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C4CCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24P.BrH/c1-4-12-20(13-5-1)24(23-18-10-11-19-23,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17,23H,10-11,18-19H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WZYWSVSFFTZZPE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 261-263 °C | CAS Common Chemistry |
| Name | Cyclopentyltriphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9271000000000007 | RDKit |
| 1.9271 | RDKit | |
| Molar Refractivity | 107.40400000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 410.079899498 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
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40
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 = 411.32 g/mol. Edit any field — others recompute live.
