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Phosphonium, [(3-Methoxyphenyl)Methyl]Triphenyl-, Chloride (1:1)
CAS: 18880-05-2 | C26H24ClOP
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
18880-05-2
Molecular Formula:
C26H24ClOP
Molecular Mass:
418.90 g/mol
Names and Synonyms:
Phosphonium, [(3-Methoxyphenyl)Methyl]Triphenyl-, Chloride (1:1)
Phosphonium, [(3-methoxyphenyl)methyl]triphenyl-, chloride (1:1)
Phosphonium, (m-methoxybenzyl)triphenyl-, chloride
Phosphonium, [(3-methoxyphenyl)methyl]triphenyl-, chloride
3-Methoxybenzyltriphenylphosphonium chloride
Identifiers:
SMILES:
COc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-]
InChI:
InChI=1S/C26H24OP.ClH/c1-27-23-13-11-12-22(20-23)21-28(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
271-272 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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=CC(=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H24OP.ClH/c1-27-23-13-11-12-22(20-23)21-28(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;/h2-20H,21H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DPYDLIVUYPUXBV-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 271-272 °C | CAS Common Chemistry |
| Name | Phosphonium, [(3-methoxyphenyl)methyl]triphenyl-, chloride (1:1) | 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 |
