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Molecule
Phosphonium, Hexyltriphenyl-, Bromide (1:1)
CAS: 4762-26-9 · C24H28BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4762-26-9
- Molecular Formula
- C24H28BrP
- Molecular Mass
- 427.37 g/mol
Identifiers
CAS Registry Number
4762-26-9
SMILES
CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
PWDFZWZPWFYFTC-UHFFFAOYSA-M
InChI
InChI=1S/C24H28P.BrH/c1-2-3-4-14-21-25(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24;/h5-13,15-20H,2-4,14,21H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Hexyltriphenyl-, Bromide (1:1) Synonym
- Phosphonium, hexyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, hexyltriphenyl-, bromide Synonym
- Hexyltriphenylphosphonium bromide Synonym
- n-Hexyltriphenylphosphonium bromide Synonym
- 1-Hexyltriphenylphosphonium bromide Synonym
- NSC 151420 Synonym
- TP 6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.37 g/mol | CAS Common Chemistry |
| 427.3660000000001 g/mol | RDKit | |
| 427.366 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H28P.BrH/c1-2-3-4-14-21-25(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24;/h5-13,15-20H,2-4,14,21H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWDFZWZPWFYFTC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 195-198 °C | CAS Common Chemistry |
| Name | Phosphonium, hexyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5648 | RDKit |
| Molar Refractivity | 114.15700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 426.111199626 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 427.37 g/mol. Edit any field — others recompute live.
