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Phosphonium, Tetraoctyl-, Bromide (1:1)
CAS: 23906-97-0 | C32H68BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23906-97-0
Molecular Formula:
C32H68BrP
Molecular Mass:
563.77 g/mol
Names and Synonyms:
Phosphonium, Tetraoctyl-, Bromide (1:1)
Phosphonium, tetraoctyl-, bromide (1:1)
Phosphonium, tetraoctyl-, bromide
Tetraoctylphosphonium bromide
Cyphos IL 166
Cyphos 166
Identifiers:
SMILES:
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]
InChI:
InChI=1S/C32H68P.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
42.0 °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 | 563.77 g/mol | CAS Common Chemistry |
| 563.7740000000006 g/mol | RDKit | |
| 562.424200906 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C32H68P.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVBRLOSUBRKEJW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 42.0 °C | CAS Common Chemistry |
| Name | Phosphonium, tetraoctyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.450000000000001 | RDKit |
| Molar Refractivity | 159.8919999999997 | RDKit |
