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Phosphonium, (Cyclopropylmethyl)Triphenyl-, Bromide (1:1)
CAS: 14799-82-7 | C22H22BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14799-82-7
Molecular Formula:
C22H22BrP
Molecular Mass:
397.30 g/mol
Names and Synonyms:
Phosphonium, (Cyclopropylmethyl)Triphenyl-, Bromide (1:1)
Phosphonium, (cyclopropylmethyl)triphenyl-, bromide (1:1)
Phosphonium, (cyclopropylmethyl)triphenyl-, bromide
(Cyclopropylmethyl)triphenylphosphonium bromide
Identifiers:
SMILES:
[Br-].c1ccc([P+](CC2CC2)(c2ccccc2)c2ccccc2)cc1
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
Key Properties
Melting Point
175-177 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.30 g/mol | CAS Common Chemistry |
| 397.296 g/mol | RDKit | |
| 396.064249434 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 |
| Molar Refractivity | 102.73900000000003 | RDKit |
