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Benzyltriphenylphosphonium Chloride
CAS: 1100-88-5 | C25H22ClP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1100-88-5
Molecular Formula:
C25H22ClP
Molecular Mass:
388.88 g/mol
Names and Synonyms:
Benzyltriphenylphosphonium Chloride
Triphenylbenzylphosphonium chloride
GM 200
NSC 116712
BTPPC
BPP
TPP-ZC
Phosphonium, triphenyl(phenylmethyl)-, chloride (1:1)
Phosphonium, benzyltriphenyl-, chloride
Benzyltriphenylphosphonium chloride
Phosphonium, triphenyl(phenylmethyl)-, chloride
Identifiers:
SMILES:
[Cl-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/C25H22P.ClH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
Key Properties
Melting Point
314-315 °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 | 388.88 g/mol | CAS Common Chemistry |
| 388.8780000000001 g/mol | RDKit | |
| 388.114765014 g/mol | RDKit | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H22P.ClH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=USFRYJRPHFMVBZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 314-315 °C | CAS Common Chemistry |
| Name | Benzyltriphenylphosphonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1846999999999994 | RDKit |
| Molar Refractivity | 115.29400000000001 | RDKit |
