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Molecule
Phosphonium, Ethenyltriphenyl-, Bromide (1:1)
CAS: 5044-52-0 · C20H18BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5044-52-0
- Molecular Formula
- C20H18BrP
- Molecular Mass
- 369.24 g/mol
Identifiers
CAS Registry Number
5044-52-0
SMILES
C=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
VRAYVWUMBAJVGH-UHFFFAOYSA-M
InChI
InChI=1S/C20H18P.BrH/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h2-17H,1H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Ethenyltriphenyl-, Bromide (1:1) Synonym
- Phosphonium, ethenyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, triphenylvinyl-, bromide Synonym
- Phosphonium, ethenyltriphenyl-, bromide Synonym
- Triphenylvinylphosphonium bromide Synonym
- Vinyltriphenylphosphonium bromide Synonym
- NSC 84065 Synonym
- Bromotriphenylvinylphosphorane Synonym
- Vinyl(triphenyl)phosphine bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.24 g/mol | CAS Common Chemistry |
| 369.242 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18P.BrH/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h2-17H,1H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VRAYVWUMBAJVGH-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, ethenyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.1279999999999988 | RDKit |
| 1.128 | RDKit | |
| Molar Refractivity | 95.34500000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 368.032949306 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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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MW = 369.24 g/mol. Edit any field — others recompute live.
