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Molecule
Phosphonium, [(2,4-Dichlorophenyl)Methyl]Triphenyl-, Chloride (1:1)
CAS: 2492-23-1 · C25H20Cl3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2492-23-1
- Molecular Formula
- C25H20Cl3P
- Molecular Mass
- 457.77 g/mol
Identifiers
CAS Registry Number
2492-23-1
SMILES
Clc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1.[Cl-]
InChI Key
FWBSWSPGFNAXPP-UHFFFAOYSA-M
InChI
InChI=1S/C25H20Cl2P.ClH/c26-21-17-16-20(25(27)18-21)19-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,19H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, [(2,4-Dichlorophenyl)Methyl]Triphenyl-, Chloride (1:1) Synonym
- Phosphonium, [(2,4-dichlorophenyl)methyl]triphenyl-, chloride (1:1) Synonym
- Phosphonium, (2,4-dichlorobenzyl)triphenyl-, chloride Synonym
- Phosphonium, [(2,4-dichlorophenyl)methyl]triphenyl-, chloride Synonym
- (2,4-Dichlorobenzyl)triphenylphosphonium chloride Synonym
- NSC 124000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.77 g/mol | CAS Common Chemistry |
| 457.76800000000003 g/mol | RDKit | |
| 457.768 g/mol | RDKit | |
| 457.759 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].ClC1=CC=C(C(Cl)=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H20Cl2P.ClH/c26-21-17-16-20(25(27)18-21)19-28(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,19H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWBSWSPGFNAXPP-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 246-249 °C | CAS Common Chemistry |
| Name | Phosphonium, [(2,4-dichlorophenyl)methyl]triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.491500000000003 | RDKit |
| 3.4915 | RDKit | |
| Molar Refractivity | 125.31400000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 456.03682031 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 457.77 g/mol. Edit any field — others recompute live.
