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Molecule
Phosphonium, [(4-Methylphenyl)Methyl]Triphenyl-, Bromide (1:1)
CAS: 2378-86-1 · C26H24BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2378-86-1
- Molecular Formula
- C26H24BrP
- Molecular Mass
- 447.36 g/mol
Identifiers
CAS Registry Number
2378-86-1
SMILES
Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-]
InChI Key
CEEKCHGNKYVTTM-UHFFFAOYSA-M
InChI
InChI=1S/C26H24P.BrH/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, [(4-Methylphenyl)Methyl]Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, [(4-methylphenyl)methyl]triphenyl-, bromide (1:1) Synonym
- Phosphonium, (p-methylbenzyl)triphenyl-, bromide Synonym
- Phosphonium, [(4-methylphenyl)methyl]triphenyl-, bromide Synonym
- (p-Methylbenzyl)triphenylphosphonium bromide Synonym
- 4-Methylbenzyltriphenylphosphonium bromide Synonym
- NSC 77141 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.36 g/mol | CAS Common Chemistry |
| 447.3560000000001 g/mol | RDKit | |
| 447.356 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC4=CC=C(C=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H24P.BrH/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEEKCHGNKYVTTM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 267 °C | CAS Common Chemistry |
| Name | Phosphonium, [(4-methylphenyl)methyl]triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4931200000000002 | RDKit |
| 2.4931 | RDKit | |
| Molar Refractivity | 120.031 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 446.079899498 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 447.36 g/mol. Edit any field — others recompute live.
