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Molecule
Phosphonium, Cyclopropyltriphenyl-, Bromide (1:1)
CAS: 14114-05-7 · C21H20BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14114-05-7
- Molecular Formula
- C21H20BrP
- Molecular Mass
- 383.27 g/mol
Identifiers
CAS Registry Number
14114-05-7
SMILES
[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)C2CC2)cc1
InChI Key
XMPWFKHMCNRJCL-UHFFFAOYSA-M
InChI
InChI=1S/C21H20P.BrH/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15,21H,16-17H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Cyclopropyltriphenyl-, Bromide (1:1) Synonym
- Phosphonium, cyclopropyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, cyclopropyltriphenyl-, bromide Synonym
- Cyclopropyltriphenylphosphonium bromide Synonym
- NSC 110599 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.27 g/mol | CAS Common Chemistry |
| 383.2690000000001 g/mol | RDKit | |
| 383.269 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20P.BrH/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15,21H,16-17H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XMPWFKHMCNRJCL-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, cyclopropyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 1.146900000000001 | RDKit |
| 1.1469 | RDKit | |
| Molar Refractivity | 98.17000000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 382.04859937 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 383.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20BrP.
