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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
Names and Synonyms:
Phosphonium, Hexyltriphenyl-, Bromide (1:1)
Phosphonium, hexyltriphenyl-, bromide (1:1)
Phosphonium, hexyltriphenyl-, bromide
Hexyltriphenylphosphonium bromide
n-Hexyltriphenylphosphonium bromide
1-Hexyltriphenylphosphonium bromide
NSC 151420
TP 6
Identifiers:
SMILES:
CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
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
Key Properties
Melting Point
195-198 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.37 g/mol | CAS Common Chemistry |
| 427.3660000000001 g/mol | RDKit | |
| 426.111199626 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 | RDKit |
