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Molecule
Phosphonium, [(4-Chlorophenyl)Methyl]Triphenyl-, Chloride (1:1)
CAS: 1530-39-8 · C25H21Cl2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1530-39-8
- Molecular Formula
- C25H21Cl2P
- Molecular Mass
- 423.32 g/mol
Identifiers
CAS Registry Number
1530-39-8
SMILES
Clc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChI Key
RAHOAHBOOHXRDY-UHFFFAOYSA-M
InChI
InChI=1S/C25H21ClP.ClH/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, [(4-Chlorophenyl)Methyl]Triphenyl-, Chloride (1:1) Synonym
- Phosphonium, [(4-chlorophenyl)methyl]triphenyl-, chloride (1:1) Synonym
- Phosphonium, (p-chlorobenzyl)triphenyl-, chloride Synonym
- Phosphonium, [(4-chlorophenyl)methyl]triphenyl-, chloride Synonym
- (p-Chlorobenzyl)triphenylphosphonium chloride Synonym
- (4-Chlorobenzyl)triphenylphosphonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.32 g/mol | CAS Common Chemistry |
| 423.3230000000001 g/mol | RDKit | |
| 423.323 g/mol | RDKit | |
| 423.317 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].ClC1=CC=C(C=C1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H21ClP.ClH/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-19H,20H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RAHOAHBOOHXRDY-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 279-281 °C | CAS Common Chemistry |
| Name | Phosphonium, [(4-chlorophenyl)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 | 2.8381000000000025 | RDKit |
| 2.8381 | RDKit | |
| Molar Refractivity | 120.30400000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 422.075792662 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 423.32 g/mol. Edit any field — others recompute live.
