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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
Names and Synonyms:
1,4-Xylylenebis(Triphenylphosphonium Chloride)
Phosphonium, 1,1′-[1,4-phenylenebis(methylene)]bis[1,1,1-triphenyl-, chloride (1:2)
Phosphonium, (p-phenylenedimethylene)bis[triphenyl-, dichloride
Phosphonium, [1,4-phenylenebis(methylene)]bis[triphenyl-, dichloride
(p-Phenylenedimethylene)bis[triphenylphosphonium chloride]
p-Xylylene bis(triphenylphosphonium chloride)
p-Xylylenebis(triphenylphosphonium) dichloride
1,4-Bis(triphenylphosphonium)-p-xylene dichloride
1,4-Xylylenebis(triphenylphosphonium chloride)
NSC 64113
(1,4-Phenylenebis(methylene))bis(triphenylphosphonium) chloride
Identifiers:
SMILES:
[Cl-].[Cl-].c1ccc([P+](Cc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)(c2ccccc2)c2ccccc2)cc1
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
Key Properties
Melting Point
>400 °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 | 699.64 g/mol | CAS Common Chemistry |
| 699.6420000000002 g/mol | RDKit | |
| 698.1825798360001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 204.14599999999942 | RDKit |
