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Molecule
Phosphonium, Heptyltriphenyl-, Bromide (1:1)
CAS: 13423-48-8 · C25H30BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13423-48-8
- Molecular Formula
- C25H30BrP
- Molecular Mass
- 441.39 g/mol
Identifiers
CAS Registry Number
13423-48-8
SMILES
CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
WCZSOHSGMBVYFW-UHFFFAOYSA-M
InChI
InChI=1S/C25H30P.BrH/c1-2-3-4-5-15-22-26(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25;/h6-14,16-21H,2-5,15,22H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Heptyltriphenyl-, Bromide (1:1) Synonym
- Phosphonium, heptyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, heptyltriphenyl-, bromide Synonym
- Heptyltriphenylphosphonium bromide Synonym
- n-Heptyltriphenylphosphonium bromide Synonym
- Triphenylheptylphosphonium bromide Synonym
- Bromo(heptyl)triphenylphosphorane Synonym
- H 0545 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.39 g/mol | CAS Common Chemistry |
| 441.3930000000001 g/mol | RDKit | |
| 441.393 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H30P.BrH/c1-2-3-4-5-15-22-26(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25;/h6-14,16-21H,2-5,15,22H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WCZSOHSGMBVYFW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Phosphonium, heptyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9549000000000003 | RDKit |
| 2.9549 | RDKit | |
| Molar Refractivity | 118.77400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 440.12684969 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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 = 441.39 g/mol. Edit any field — others recompute live.
