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Molecule
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
Identifiers
CAS Registry Number
1779-49-3
SMILES
C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
LSEFCHWGJNHZNT-UHFFFAOYSA-M
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
Names and Synonyms
- Methyltriphenylphosphonium Bromide Synonym
- Phosphonium, methyltriphenyl-, bromide (1:1) Synonym
- Methyltriphenylphosphonium bromide Synonym
- Phosphonium, methyltriphenyl-, bromide Synonym
- Triphenylmethylphosphonium bromide Synonym
- Triphenylphosphonium methylbromide Synonym
- Triphenylphosphonium methobromide Synonym
- MTPPB Synonym
- M 0779 Synonym
- Methyltriphenyliphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.23 g/mol | CAS Common Chemistry |
| 357.231 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 |
| 0.6143 | RDKit | |
| Molar Refractivity | 91.07200000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 356.032949306 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 357.23 g/mol. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
