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Phosphonium, (2-Oxoethyl)Triphenyl-, Chloride (1:1)
CAS: 62942-43-2 | C20H18ClOP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62942-43-2
Molecular Formula:
C20H18ClOP
Molecular Mass:
340.79 g/mol
Names and Synonyms:
Phosphonium, (2-Oxoethyl)Triphenyl-, Chloride (1:1)
Phosphonium, (2-oxoethyl)triphenyl-, chloride (1:1)
Phosphonium, (2-oxoethyl)triphenyl-, chloride
(Formylmethyl)triphenylphosphonium chloride
(2-Oxoethyl)triphenylphosphonium chloride
F 0031
Identifiers:
SMILES:
O=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI:
InChI=1S/C20H18OP.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-16H,17H2;1H/q+1;/p-1
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 | 340.79 g/mol | CAS Common Chemistry |
| 340.78999999999996 g/mol | RDKit | |
| 340.078379506 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18OP.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-16H,17H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RVEJRPJGKXTQIF-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, (2-oxoethyl)triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.18340000000000023 | RDKit |
| Molar Refractivity | 96.07900000000004 | RDKit |
