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Dodecyltriphenylphosphonium Bromide
CAS: 15510-55-1 | C30H40BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15510-55-1
Molecular Formula:
C30H40BrP
Molecular Mass:
511.53 g/mol
Names and Synonyms:
Dodecyltriphenylphosphonium Bromide
Phosphonium, dodecyltriphenyl-, bromide (1:1)
Phosphonium, dodecyltriphenyl-, bromide
Dodecyltriphenylphosphonium bromide
Myxal S
D 305
Mycal
1-(Triphenylphosphonium)dodecyl bromide
Triphenyldodecyl phosphonium bromide
Identifiers:
SMILES:
CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C30H40P.BrH/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;/h11-19,21-26H,2-10,20,27H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
93.0-93.5 °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 | 511.53 g/mol | CAS Common Chemistry |
| 511.5280000000001 g/mol | RDKit | |
| 510.20510000999997 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C30H40P.BrH/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;/h11-19,21-26H,2-10,20,27H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NSIFOGPAKNSGNW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 93.0-93.5 °C | CAS Common Chemistry |
| Name | Dodecyltriphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.905400000000006 | RDKit |
| Molar Refractivity | 141.85899999999984 | RDKit |
