Back to Search
Molecule
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
Identifiers
CAS Registry Number
1099-45-2
SMILES
CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
IIHPVYJPDKJYOU-UHFFFAOYSA-N
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
Names and Synonyms
- Triphenylcarbethoxymethylenephosphorane Synonym
- Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester Synonym
- Acetic acid, (triphenylphosphoranylidene)-, ethyl ester Synonym
- [(Ethoxycarbonyl)methylene]triphenylphosphorane Synonym
- Ethyl triphenylphosphoranylideneacetate Synonym
- (Triphenylcarbethoxymethylene)phosphorane Synonym
- (Carbethoxymethylene)triphenylphosphorane Synonym
- Carbethoxytriphenylphosphonium methylide Synonym
- (Carbethoxymethylidene)triphenylphosphorane Synonym
- (Triphenylphosphoranylidene)acetic acid ethyl ester Synonym
- (Ethoxycarbonylmethylidene)triphenylphosphorane Synonym
- (2-Ethoxy-2-oxoethylidene)triphenylphosphorane Synonym
- NSC 72406 Synonym
- (Triphenylphosphanylidene)acetic acid ethyl ester Synonym
- (Triphenyl-λ5-phosphanylidene)acetic acid ethyl ester Synonym
- Ethyl 2-(triphenyl-λ5-phosphanylidene)acetate Synonym
- Ethyl (triphenylphosphanylidene)acetate Synonym
- Ethyl 2-(triphenylphosphanylidene)acetate Synonym
- (Carbethoxymethylene)triphenylphosphoran Synonym
- Phosphonium, triphenyl-, carboxymethylide ethyl ester Synonym
- Acetic acid, (triphenylphosphonio)-, ethyl ester, ylide Synonym
- Phosphonium, triphenyl-, 2-ethoxy-2-oxoethylide Synonym
- Triphenylphosphonium ethoxycarbonylmethylide Synonym
- NSC 167159 Synonym
- Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, inner salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.38 g/mol | CAS Common Chemistry |
| 348.38200000000006 g/mol | RDKit | |
| 348.382 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 |
| 3.3458 | RDKit | |
| Molar Refractivity | 107.84500000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 348.12791654200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 348.38 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H21O2P.
