Back to Search
Triphenylcarbethoxymethylenephosphorane
CAS: 1099-45-2 | C22H21O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1099-45-2
Molecular Formula:
C22H21O2P
Molecular Mass:
348.38 g/mol
Names and Synonyms:
Triphenylcarbethoxymethylenephosphorane
Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
Acetic acid, (triphenylphosphoranylidene)-, ethyl ester
[(Ethoxycarbonyl)methylene]triphenylphosphorane
Ethyl triphenylphosphoranylideneacetate
(Triphenylcarbethoxymethylene)phosphorane
(Carbethoxymethylene)triphenylphosphorane
Carbethoxytriphenylphosphonium methylide
(Carbethoxymethylidene)triphenylphosphorane
(Triphenylphosphoranylidene)acetic acid ethyl ester
(Ethoxycarbonylmethylidene)triphenylphosphorane
(2-Ethoxy-2-oxoethylidene)triphenylphosphorane
NSC 72406
(Triphenylphosphanylidene)acetic acid ethyl ester
(Triphenyl-λ5-phosphanylidene)acetic acid ethyl ester
Ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
Ethyl (triphenylphosphanylidene)acetate
Ethyl 2-(triphenylphosphanylidene)acetate
(Carbethoxymethylene)triphenylphosphoran
Phosphonium, triphenyl-, carboxymethylide ethyl ester
Acetic acid, (triphenylphosphonio)-, ethyl ester, ylide
Phosphonium, triphenyl-, 2-ethoxy-2-oxoethylide
Triphenylphosphonium ethoxycarbonylmethylide
NSC 167159
Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, inner salt
Identifiers:
SMILES:
CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
Key Properties
Melting Point
123.5-125.5 °C
CAS Common Chemistry
Density
1.09 g/cm³
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 | 348.38 g/mol | CAS Common Chemistry |
| 348.38200000000006 g/mol | RDKit | |
| 348.12791654200004 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.086 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triphenylcarbethoxymethylenephosphorane | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIHPVYJPDKJYOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123.5-125.5 °C | CAS Common Chemistry |
| Name | Ethyl triphenylphosphoranylideneacetate | CAS Common Chemistry |
| Triphenylcarbethoxymethylenephosphorane | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3458000000000023 | RDKit |
| Molar Refractivity | 107.84500000000001 | RDKit |
