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Molecule
Cyclohexyltriphenylphosphonium Bromide
CAS: 7333-51-9 · C24H26BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7333-51-9
- Molecular Formula
- C24H26BrP
- Molecular Mass
- 425.35 g/mol
Identifiers
CAS Registry Number
7333-51-9
SMILES
[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCCCC2)cc1
InChI Key
QRAKRDZMIONMRZ-UHFFFAOYSA-M
InChI
InChI=1S/C24H26P.BrH/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-3,5-10,13-18,24H,4,11-12,19-20H2;1H/q+1;/p-1
Names and Synonyms
- Cyclohexyltriphenylphosphonium Bromide Synonym
- Phosphonium, cyclohexyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, cyclohexyltriphenyl-, bromide Synonym
- Cyclohexyltriphenylphosphonium bromide Synonym
- Bromo(cyclohexyl)triphenylphosphorane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.35 g/mol | CAS Common Chemistry |
| 425.35000000000025 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C4CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26P.BrH/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-3,5-10,13-18,24H,4,11-12,19-20H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QRAKRDZMIONMRZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 255-259 °C @ Solvent: Chloroform, Ethyl acetate | CAS Common Chemistry |
| Name | Cyclohexyltriphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 2.3172000000000006 | RDKit |
| 2.3172 | RDKit | |
| Molar Refractivity | 112.02100000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 424.095549562 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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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 = 425.35 g/mol. Edit any field — others recompute live.
