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Molecule
Propyltriphenylphosphonium Bromide
CAS: 6228-47-3 · C21H22BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6228-47-3
- Molecular Formula
- C21H22BrP
- Molecular Mass
- 385.29 g/mol
Identifiers
CAS Registry Number
6228-47-3
SMILES
CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
XMQSELBBYSAURN-UHFFFAOYSA-M
InChI
InChI=1S/C21H22P.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;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Propyltriphenylphosphonium Bromide Synonym
- Phosphonium, triphenylpropyl-, bromide (1:1) Synonym
- Phosphonium, triphenylpropyl-, bromide Synonym
- Triphenylpropylphosphonium bromide Synonym
- Propyltriphenylphosphonium bromide Synonym
- n-Propyltriphenylphosphonium bromide Synonym
- NSC 50539 Synonym
- Bromo(propyl)triphenylphosphorane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.29 g/mol | CAS Common Chemistry |
| 385.285 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H22P.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;/h3-17H,2,18H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMQSELBBYSAURN-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | Propyltriphenylphosphonium bromide | 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 | 1.3944999999999992 | RDKit |
| 1.3945 | RDKit | |
| Molar Refractivity | 100.30600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 384.064249434 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 385.29 g/mol. Edit any field — others recompute live.
