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Molecule
(3-Bromopropyl)Triphenylphosphonium Bromide
CAS: 3607-17-8 · C21H21Br2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3607-17-8
- Molecular Formula
- C21H21Br2P
- Molecular Mass
- 464.18 g/mol
Identifiers
CAS Registry Number
3607-17-8
SMILES
BrCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
ZAHUZZUGJRPGKW-UHFFFAOYSA-M
InChI
InChI=1S/C21H21BrP.BrH/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1
Names and Synonyms
- (3-Bromopropyl)Triphenylphosphonium Bromide Common Name
- Phosphonium, (3-bromopropyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (3-bromopropyl)triphenyl-, bromide Synonym
- (3-Bromopropyl)triphenylphosphonium bromide Synonym
- NSC 84074 Synonym
- Triphenyl(3-bromopropyl)phosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.18 g/mol | CAS Common Chemistry |
| 464.1810000000001 g/mol | RDKit | |
| 464.181 g/mol | RDKit | |
| Canonical SMILES | [Br-].BrCCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21BrP.BrH/c22-17-10-18-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAHUZZUGJRPGKW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 210-215 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | (3-Bromopropyl)triphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 1.7694999999999987 | RDKit |
| 1.7695 | RDKit | |
| Molar Refractivity | 108.42600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 461.97476150200004 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 |
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200 ppm
180
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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 = 464.18 g/mol. Edit any field — others recompute live.
