Back to Search
Molecule
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
Identifiers
CAS Registry Number
6399-81-1
SMILES
Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
CMSYDJVRTHCWFP-UHFFFAOYSA-N
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
Names and Synonyms
- Triphenylphosphonium Bromide Common Name
- Phosphine, triphenyl-, hydrobromide (1:1) Synonym
- Phosphine, triphenyl-, hydrobromide Synonym
- Phosphine, triphenyl-, compd. with hydrobromic acid Synonym
- Triphenylphosphine hydrobromide Synonym
- Triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.20 g/mol | CAS Common Chemistry |
| 343.204 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 |
| 4.0227 | RDKit | |
| Molar Refractivity | 95.47000000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 342.017299242 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 343.20 g/mol. Edit any field — others recompute live.
