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Molecule
Phosphonium, Triphenyl-2-Propen-1-Yl-, Bromide (1:1)
CAS: 1560-54-9 · C21H20BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1560-54-9
- Molecular Formula
- C21H20BrP
- Molecular Mass
- 383.27 g/mol
Identifiers
CAS Registry Number
1560-54-9
SMILES
C=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
FWYKRJUVEOBFGH-UHFFFAOYSA-M
InChI
InChI=1S/C21H20P.BrH/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-, Bromide (1:1) Synonym
- Phosphonium, triphenyl-2-propen-1-yl-, bromide (1:1) Synonym
- Phosphonium, allyltriphenyl-, bromide Synonym
- Phosphonium, triphenyl-2-propenyl-, bromide Synonym
- Allyltriphenylphosphonium bromide Synonym
- Triphenylallylphosphonium bromide Synonym
- 2-Propenyltriphenylphosphonium bromide Synonym
- Triphenyl(2-propenyl)phosphonium bromide Synonym
- NSC 110609 Synonym
- NSC 59815 Synonym
- A 1007 Synonym
- Hishicolin PX 4B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.27 g/mol | CAS Common Chemistry |
| 383.269 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20P.BrH/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=FWYKRJUVEOBFGH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | Phosphonium, triphenyl-2-propen-1-yl-, bromide (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 | 382.04859937 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 383.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20BrP.
