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Phosphonium, [(3-Methylphenyl)Methyl]Triphenyl-, Chloride (1:1)
CAS: 63368-37-6 | C26H24ClP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63368-37-6
Molecular Formula:
C26H24ClP
Molecular Mass:
402.91 g/mol
Names and Synonyms:
Phosphonium, [(3-Methylphenyl)Methyl]Triphenyl-, Chloride (1:1)
Phosphonium, [(3-methylphenyl)methyl]triphenyl-, chloride (1:1)
Phosphonium, [(3-methylphenyl)methyl]triphenyl-, chloride
(3-Methylbenzyl)triphenylphosphonium chloride
Identifiers:
SMILES:
Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-]
InChI:
InChI=1S/C26H24P.ClH/c1-22-12-11-13-23(20-22)21-27(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
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 | 402.91 g/mol | CAS Common Chemistry |
| 402.9050000000001 g/mol | RDKit | |
| 402.130415078 g/mol | RDKit | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC=4C=CC=C(C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H24P.ClH/c1-22-12-11-13-23(20-22)21-27(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=BNGXYYYYKUGPPF-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, [(3-methylphenyl)methyl]triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 | 2.4931200000000002 | RDKit |
| Molar Refractivity | 120.03100000000002 | RDKit |
