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Molecule
Phosphonium, (Cyclopropylmethyl)Triphenyl-, Bromide (1:1)
CAS: 14799-82-7 · C22H22BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14799-82-7
- Molecular Formula
- C22H22BrP
- Molecular Mass
- 397.30 g/mol
Identifiers
CAS Registry Number
14799-82-7
SMILES
[Br-].c1ccc([P+](CC2CC2)(c2ccccc2)c2ccccc2)cc1
InChI Key
WFQSHRSBITUSIB-UHFFFAOYSA-M
InChI
InChI=1S/C22H22P.BrH/c1-4-10-20(11-5-1)23(18-19-16-17-19,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-15,19H,16-18H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (Cyclopropylmethyl)Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, (cyclopropylmethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (cyclopropylmethyl)triphenyl-, bromide Synonym
- (Cyclopropylmethyl)triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.30 g/mol | CAS Common Chemistry |
| 397.296 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22P.BrH/c1-4-10-20(11-5-1)23(18-19-16-17-19,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-15,19H,16-18H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WFQSHRSBITUSIB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | Phosphonium, (cyclopropylmethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.3945000000000005 | RDKit |
| 1.3945 | RDKit | |
| Molar Refractivity | 102.73900000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 396.064249434 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 397.30 g/mol. Edit any field — others recompute live.
