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Propyltriphenylphosphonium Bromide
CAS: 6228-47-3 | C21H22BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6228-47-3
Molecular Formula:
C21H22BrP
Molecular Mass:
385.29 g/mol
Names and Synonyms:
Propyltriphenylphosphonium Bromide
Phosphonium, triphenylpropyl-, bromide (1:1)
Phosphonium, triphenylpropyl-, bromide
Triphenylpropylphosphonium bromide
Propyltriphenylphosphonium bromide
n-Propyltriphenylphosphonium bromide
NSC 50539
Bromo(propyl)triphenylphosphorane
Identifiers:
SMILES:
CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
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
Key Properties
Melting Point
229-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.29 g/mol | CAS Common Chemistry |
| 385.285 g/mol | RDKit | |
| 384.064249434 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 |
| Molar Refractivity | 100.30600000000005 | RDKit |
