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Molecule
Phosphonium, 1,1′-(1,2-Ethanediyl)Bis[1,1,1-Triphenyl-, Bromide (1:2)
CAS: 1519-45-5 · C38H34Br2P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1519-45-5
- Molecular Formula
- C38H34Br2P2
- Molecular Mass
- 712.45 g/mol
Identifiers
CAS Registry Number
1519-45-5
SMILES
[Br-].[Br-].c1ccc([P+](CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
VRKRIHCAYUNAPF-UHFFFAOYSA-L
InChI
InChI=1S/C38H34P2.2BrH/c1-7-19-33(20-8-1)39(34-21-9-2-10-22-34,35-23-11-3-12-24-35)31-32-40(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38;;/h1-30H,31-32H2;2*1H/q+2;;/p-2
Names and Synonyms
- Phosphonium, 1,1′-(1,2-Ethanediyl)Bis[1,1,1-Triphenyl-, Bromide (1:2) Synonym
- Phosphonium, 1,1′-(1,2-ethanediyl)bis[1,1,1-triphenyl-, bromide (1:2) Synonym
- Phosphonium, ethylenebis[triphenyl-, dibromide Synonym
- Phosphonium, 1,2-ethanediylbis[triphenyl-, dibromide Synonym
- Ethylenebis[triphenylphosphonium bromide] Synonym
- Dimethylenebistriphenylphosphonium bromide Synonym
- 1,2-Ethanediylbis(triphenylphosphonium) dibromide Synonym
- NSC 64111 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 712.45 g/mol | CAS Common Chemistry |
| 712.4460000000001 g/mol | RDKit | |
| 712.446 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC[P+](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C38H34P2.2BrH/c1-7-19-33(20-8-1)39(34-21-9-2-10-22-34,35-23-11-3-12-24-35)31-32-40(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38;;/h1-30H,31-32H2;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRKRIHCAYUNAPF-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | 308-315 °C | CAS Common Chemistry |
| Name | Phosphonium, 1,1′-(1,2-ethanediyl)bis[1,1,1-triphenyl-, bromide (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.9826000000000075 | RDKit |
| 0.9826 | RDKit | |
| Molar Refractivity | 180.0299999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 710.0502485480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 712.45 g/mol. Edit any field — others recompute live.
