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Methyltriphenylphosphonium Bromide
CAS: 1779-49-3 | C19H18BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1779-49-3
Molecular Formula:
C19H18BrP
Molecular Mass:
357.23 g/mol
Names and Synonyms:
Methyltriphenylphosphonium Bromide
Phosphonium, methyltriphenyl-, bromide (1:1)
Methyltriphenylphosphonium bromide
Phosphonium, methyltriphenyl-, bromide
Triphenylmethylphosphonium bromide
Triphenylphosphonium methylbromide
Triphenylphosphonium methobromide
MTPPB
M 0779
Methyltriphenyliphosphonium bromide
Identifiers:
SMILES:
C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C19H18P.BrH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1
Key Properties
Melting Point
229-232 °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 | 357.23 g/mol | CAS Common Chemistry |
| 357.231 g/mol | RDKit | |
| 356.032949306 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyltriphenylphosphonium_bromide | CAS Common Chemistry |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18P.BrH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LSEFCHWGJNHZNT-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 229-232 °C | CAS Common Chemistry |
| Name | Methyltriphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 0.6142999999999998 | RDKit |
| Molar Refractivity | 91.07200000000005 | RDKit |
