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Phosphonium, Pentyltriphenyl-, Bromide (1:1)
CAS: 21406-61-1 | C23H26BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21406-61-1
Molecular Formula:
C23H26BrP
Molecular Mass:
413.34 g/mol
Names and Synonyms:
Phosphonium, Pentyltriphenyl-, Bromide (1:1)
Phosphonium, pentyltriphenyl-, bromide (1:1)
Phosphonium, pentyltriphenyl-, bromide
Pentyltriphenylphosphonium bromide
Amyltriphenylphosphonium bromide
Bromo(pentyl)triphenylphosphorane
Identifiers:
SMILES:
CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C23H26P.BrH/c1-2-3-13-20-24(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23;/h4-12,14-19H,2-3,13,20H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
165-167.5 °C @ Solvent: Toluene
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 | 413.34 g/mol | CAS Common Chemistry |
| 413.33900000000006 g/mol | RDKit | |
| 412.095549562 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H26P.BrH/c1-2-3-13-20-24(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23;/h4-12,14-19H,2-3,13,20H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VAUKWMSXUKODHR-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 165-167.5 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | Phosphonium, pentyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1746999999999987 | RDKit |
| Molar Refractivity | 109.54000000000005 | RDKit |
