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Ethyltriphenylphosphonium Acetate
CAS: 35835-94-0 | C22H23O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35835-94-0
Molecular Formula:
C22H23O2P
Molecular Mass:
350.40 g/mol
Names and Synonyms:
Ethyltriphenylphosphonium Acetate
Phosphonium, ethyltriphenyl-, acetate (1:1)
Phosphonium, ethyltriphenyl-, acetate
Ethyltriphenylphosphonium acetate
Identifiers:
SMILES:
CC(=O)[O-].CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H20P.C2H4O2/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-2(3)4/h3-17H,2H2,1H3;1H3,(H,3,4)/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 | 350.40 g/mol | CAS Common Chemistry |
| 350.3980000000001 g/mol | RDKit | |
| 350.14356660600004 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C.C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H20P.C2H4O2/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-2(3)4/h3-17H,2H2,1H3;1H3,(H,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZZUMXSLPJFMCB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Ethyltriphenylphosphonium acetate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | 2.7566000000000015 | RDKit |
| Molar Refractivity | 106.37000000000003 | RDKit |
