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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
Names and Synonyms:
Phosphonium, [(2,4-Dichlorophenyl)Methyl]Triphenyl-, Chloride (1:1)
Phosphonium, [(2,4-dichlorophenyl)methyl]triphenyl-, chloride (1:1)
Phosphonium, (2,4-dichlorobenzyl)triphenyl-, chloride
Phosphonium, [(2,4-dichlorophenyl)methyl]triphenyl-, chloride
(2,4-Dichlorobenzyl)triphenylphosphonium chloride
NSC 124000
Identifiers:
SMILES:
Clc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1.[Cl-]
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
Key Properties
Melting Point
246-249 °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 | 457.77 g/mol | CAS Common Chemistry |
| 457.76800000000003 g/mol | RDKit | |
| 456.03682031 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 125.31400000000001 | RDKit |
