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Molecule
Phosphonium, 1,1′-(1,4-Butanediyl)Bis[1,1,1-Triphenyl-, Bromide (1:2)
CAS: 15546-42-6 · C40H38Br2P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15546-42-6
- Molecular Formula
- C40H38Br2P2
- Molecular Mass
- 740.50 g/mol
Identifiers
CAS Registry Number
15546-42-6
SMILES
[Br-].[Br-].c1ccc([P+](CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
WTFXVDWCEPLDDY-UHFFFAOYSA-L
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
Names and Synonyms
- Phosphonium, 1,1′-(1,4-Butanediyl)Bis[1,1,1-Triphenyl-, Bromide (1:2) Synonym
- Phosphonium, 1,1′-(1,4-butanediyl)bis[1,1,1-triphenyl-, bromide (1:2) Synonym
- Phosphonium, tetramethylenebis[triphenyl-, dibromide Synonym
- Phosphonium, 1,4-butanediylbis[triphenyl-, dibromide Synonym
- Tetramethylenebis[triphenylphosphonium] dibromide Synonym
- Tetramethylenebis[triphenylphosphonium bromide] Synonym
- 1,4-Butanediylbis(triphenylphosphonium) dibromide Synonym
- Butane-1,4-bis(triphenylphosphonium) dibromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 740.50 g/mol | CAS Common Chemistry |
| 740.5000000000002 g/mol | RDKit | |
| 740.5 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 |
| 1.7628 | RDKit | |
| Molar Refractivity | 189.26399999999944 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 738.0815486760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 740.50 g/mol. Edit any field — others recompute live.
