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Phosphonium, Decyltriphenyl-, Bromide (1:1)
CAS: 32339-43-8 | C28H36BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32339-43-8
Molecular Formula:
C28H36BrP
Molecular Mass:
483.47 g/mol
Names and Synonyms:
Phosphonium, Decyltriphenyl-, Bromide (1:1)
Phosphonium, decyltriphenyl-, bromide (1:1)
Phosphonium, decyltriphenyl-, bromide
Decyltriphenylphosphonium bromide
n-Decyltriphenylphosphonium bromide
Identifiers:
SMILES:
CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C28H36P.BrH/c1-2-3-4-5-6-7-8-18-25-29(26-19-12-9-13-20-26,27-21-14-10-15-22-27)28-23-16-11-17-24-28;/h9-17,19-24H,2-8,18,25H2,1H3;1H/q+1;/p-1
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 | 483.47 g/mol | CAS Common Chemistry |
| 483.4740000000001 g/mol | RDKit | |
| 482.17379988199997 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H36P.BrH/c1-2-3-4-5-6-7-8-18-25-29(26-19-12-9-13-20-26,27-21-14-10-15-22-27)28-23-16-11-17-24-28;/h9-17,19-24H,2-8,18,25H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVPLMQGXUUHCSB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, decyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.125200000000004 | RDKit |
| Molar Refractivity | 132.62499999999997 | RDKit |
