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Molecule
Phosphonium, Triphenyl-2-Propen-1-Yl-, Chloride (1:1)
CAS: 18480-23-4 · C21H20ClP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18480-23-4
- Molecular Formula
- C21H20ClP
- Molecular Mass
- 338.82 g/mol
Identifiers
CAS Registry Number
18480-23-4
SMILES
C=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
FKMJROWWQOJRJX-UHFFFAOYSA-M
InChI
InChI=1S/C21H20P.ClH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h2-17H,1,18H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Triphenyl-2-Propen-1-Yl-, Chloride (1:1) Systematic Name
- Phosphonium, triphenyl-2-propen-1-yl-, chloride (1:1) Synonym
- Phosphonium, allyltriphenyl-, chloride Synonym
- Phosphonium, triphenyl-2-propenyl-, chloride Synonym
- Allyltriphenylphosphonium chloride Synonym
- NSC 126440 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.82 g/mol | CAS Common Chemistry |
| 338.818 g/mol | RDKit | |
| 338.815 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C=CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20P.ClH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h2-17H,1,18H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKMJROWWQOJRJX-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, triphenyl-2-propen-1-yl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.1704999999999992 | RDKit |
| 1.1705 | RDKit | |
| Molar Refractivity | 100.21200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 338.09911495 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 338.82 g/mol. Edit any field — others recompute live.
