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Molecule
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
Identifiers
CAS Registry Number
18880-05-2
SMILES
COc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-]
InChI Key
DPYDLIVUYPUXBV-UHFFFAOYSA-M
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
Names and Synonyms
- Phosphonium, [(3-Methoxyphenyl)Methyl]Triphenyl-, Chloride (1:1) Systematic Name
- Phosphonium, [(3-methoxyphenyl)methyl]triphenyl-, chloride (1:1) Synonym
- Phosphonium, (m-methoxybenzyl)triphenyl-, chloride Synonym
- Phosphonium, [(3-methoxyphenyl)methyl]triphenyl-, chloride Synonym
- 3-Methoxybenzyltriphenylphosphonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.90 g/mol | CAS Common Chemistry |
| 418.9040000000001 g/mol | RDKit | |
| 418.904 g/mol | RDKit | |
| 418.901 g/mol | chempirical lib | |
| 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 |
| 2.1933 | RDKit | |
| Molar Refractivity | 121.84600000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 418.125329698 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 418.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H24ClOP.
