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Phosphonium, 1,1′-(1,4-Butanediyl)Bis[1,1,1-Triphenyl-, Bromide (1:2)
CAS: 15546-42-6 | C40H38Br2P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15546-42-6
Molecular Formula:
C40H38Br2P2
Molecular Mass:
740.50 g/mol
Names and Synonyms:
Phosphonium, 1,1′-(1,4-Butanediyl)Bis[1,1,1-Triphenyl-, Bromide (1:2)
Phosphonium, 1,1′-(1,4-butanediyl)bis[1,1,1-triphenyl-, bromide (1:2)
Phosphonium, tetramethylenebis[triphenyl-, dibromide
Phosphonium, 1,4-butanediylbis[triphenyl-, dibromide
Tetramethylenebis[triphenylphosphonium] dibromide
Tetramethylenebis[triphenylphosphonium bromide]
1,4-Butanediylbis(triphenylphosphonium) dibromide
Butane-1,4-bis(triphenylphosphonium) dibromide
Identifiers:
SMILES:
[Br-].[Br-].c1ccc([P+](CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/C40H38P2.2BrH/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-18,21-32H,19-20,33-34H2;2*1H/q+2;;/p-2
Key Properties
Melting Point
293 °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 | 740.50 g/mol | CAS Common Chemistry |
| 740.5000000000002 g/mol | RDKit | |
| 738.0815486760001 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCC[P+](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C40H38P2.2BrH/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-18,21-32H,19-20,33-34H2;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=WTFXVDWCEPLDDY-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 293 °C | CAS Common Chemistry |
| Name | Phosphonium, 1,1′-(1,4-butanediyl)bis[1,1,1-triphenyl-, bromide (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7628000000000068 | RDKit |
| Molar Refractivity | 189.26399999999944 | RDKit |
