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(4-Methoxybenzyl)Triphenylphosphonium Chloride
CAS: 3462-97-3 | C26H24ClOP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3462-97-3
Molecular Formula:
C26H24ClOP
Molecular Mass:
418.90 g/mol
Names and Synonyms:
(4-Methoxybenzyl)Triphenylphosphonium Chloride
Phosphonium, [(4-methoxyphenyl)methyl]triphenyl-, chloride (1:1)
Phosphonium, (p-methoxybenzyl)triphenyl-, chloride
Phosphonium, [(4-methoxyphenyl)methyl]triphenyl-, chloride
(p-Methoxybenzyl)triphenylphosphonium chloride
(4-Methoxybenzyl)triphenylphosphonium chloride
[(4-Methoxyphenyl)methyl]triphenylphosphonium chloride
Identifiers:
SMILES:
COc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChI:
InChI=1S/C26H24OP.ClH/c1-27-23-19-17-22(18-20-23)21-28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
241-243 °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 | 418.90 g/mol | CAS Common Chemistry |
| 418.9040000000001 g/mol | RDKit | |
| 418.125329698 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O(C1=CC=C(C=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H24OP.ClH/c1-27-23-19-17-22(18-20-23)21-28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YQXBNCFNXOFWLR-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 241-243 °C | CAS Common Chemistry |
| Name | (4-Methoxybenzyl)triphenylphosphonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.193299999999999 | RDKit |
| Molar Refractivity | 121.84600000000002 | RDKit |
