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Molecule
1,4-Xylylenebis(Triphenylphosphonium Chloride)
CAS: 1519-47-7 · C44H38Cl2P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1519-47-7
- Molecular Formula
- C44H38Cl2P2
- Molecular Mass
- 699.64 g/mol
Identifiers
CAS Registry Number
1519-47-7
SMILES
[Cl-].[Cl-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
IUNJPQCPINLADS-UHFFFAOYSA-L
InChI
InChI=1S/C44H38P2.2ClH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2
Names and Synonyms
- 1,4-Xylylenebis(Triphenylphosphonium Chloride) Synonym
- Phosphonium, 1,1′-[1,4-phenylenebis(methylene)]bis[1,1,1-triphenyl-, chloride (1:2) Synonym
- Phosphonium, (p-phenylenedimethylene)bis[triphenyl-, dichloride Synonym
- Phosphonium, [1,4-phenylenebis(methylene)]bis[triphenyl-, dichloride Synonym
- (p-Phenylenedimethylene)bis[triphenylphosphonium chloride] Synonym
- p-Xylylene bis(triphenylphosphonium chloride) Synonym
- p-Xylylenebis(triphenylphosphonium) dichloride Synonym
- 1,4-Bis(triphenylphosphonium)-p-xylene dichloride Synonym
- 1,4-Xylylenebis(triphenylphosphonium chloride) Synonym
- NSC 64113 Synonym
- (1,4-Phenylenebis(methylene))bis(triphenylphosphonium) chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 699.64 g/mol | CAS Common Chemistry |
| 699.6420000000002 g/mol | RDKit | |
| 699.642 g/mol | RDKit | |
| 699.636 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC4=CC=C(C=C4)C[P+](C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C44H38P2.2ClH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=IUNJPQCPINLADS-UHFFFAOYSA-L | CAS Common Chemistry |
| Melting Point | >400 °C | CAS Common Chemistry |
| Name | 1,4-Xylylenebis(triphenylphosphonium chloride) | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6828000000000074 | RDKit |
| 2.6828 | RDKit | |
| Molar Refractivity | 204.14599999999942 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 698.1825798360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 699.64 g/mol. Edit any field — others recompute live.
