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Triphenylphosphonium Bromide
CAS: 6399-81-1 | C18H16BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6399-81-1
Molecular Formula:
C18H16BrP
Molecular Mass:
343.20 g/mol
Names and Synonyms:
Triphenylphosphonium Bromide
Phosphine, triphenyl-, hydrobromide (1:1)
Phosphine, triphenyl-, hydrobromide
Phosphine, triphenyl-, compd. with hydrobromic acid
Triphenylphosphine hydrobromide
Triphenylphosphonium bromide
Identifiers:
SMILES:
Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/C18H15P.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15H;1H
Key Properties
Melting Point
202 °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 | 343.20 g/mol | CAS Common Chemistry |
| 343.204 g/mol | RDKit | |
| 342.017299242 g/mol | RDKit | |
| Canonical SMILES | Br.C=1C=CC(=CC1)P(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H15P.BrH/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CMSYDJVRTHCWFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | Triphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.022700000000002 | RDKit |
| Molar Refractivity | 95.47000000000001 | RDKit |
