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Molecule
Phosphonium, (3-Methylbutyl)Triphenyl-, Bromide (1:1)
CAS: 28322-40-9 · C23H26BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28322-40-9
- Molecular Formula
- C23H26BrP
- Molecular Mass
- 413.34 g/mol
Identifiers
CAS Registry Number
28322-40-9
SMILES
CC(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
GZLGTVRDLCJQTO-UHFFFAOYSA-M
InChI
InChI=1S/C23H26P.BrH/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-17,20H,18-19H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (3-Methylbutyl)Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, (3-methylbutyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, isopentyltriphenyl-, bromide Synonym
- Phosphonium, (3-methylbutyl)triphenyl-, bromide Synonym
- Isopentyltriphenylphosphonium bromide Synonym
- (3-Methylbutyl)triphenylphosphonium bromide Synonym
- Isoamyltriphenylphosphonium bromide Synonym
- (3-Methylbutyl)triphenylphosphanium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.34 g/mol | CAS Common Chemistry |
| 413.33900000000006 g/mol | RDKit | |
| 413.339 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H26P.BrH/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-17,20H,18-19H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GZLGTVRDLCJQTO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | Phosphonium, (3-methylbutyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.030599999999999 | RDKit |
| 2.0306 | RDKit | |
| Molar Refractivity | 109.47000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 412.095549562 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 413.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H26BrP.
