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Molecule
Ethyltriphenylphosphonium Acetate
CAS: 35835-94-0 · C22H23O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35835-94-0
- Molecular Formula
- C22H23O2P
- Molecular Mass
- 350.40 g/mol
Identifiers
CAS Registry Number
35835-94-0
SMILES
CC(=O)[O-].CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
HZZUMXSLPJFMCB-UHFFFAOYSA-M
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
Names and Synonyms
- Ethyltriphenylphosphonium Acetate Common Name
- Phosphonium, ethyltriphenyl-, acetate (1:1) Synonym
- Phosphonium, ethyltriphenyl-, acetate Synonym
- Ethyltriphenylphosphonium acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.40 g/mol | CAS Common Chemistry |
| 350.3980000000001 g/mol | RDKit | |
| 350.398 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 |
| 40.13 Ų | RDKit | |
| 39.89 Ų | chempirical lib | |
| LogP | 2.7566000000000015 | RDKit |
| 2.7566 | RDKit | |
| Molar Refractivity | 106.37000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 350.14356660600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 350.40 g/mol. Edit any field — others recompute live.
