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Carbomethoxymethylenetriphenylphosphorane
CAS: 2605-67-6 | C21H19O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2605-67-6
Molecular Formula:
C21H19O2P
Molecular Mass:
334.36 g/mol
Names and Synonyms:
Carbomethoxymethylenetriphenylphosphorane
Acetic acid, 2-(triphenylphosphoranylidene)-, methyl ester
Acetic acid, (triphenylphosphoranylidene)-, methyl ester
(Carbomethoxymethylene)triphenylphosphorane
Triphenyl(carbomethoxymethylene)phosphorane
[(Methoxycarbonyl)methylene]triphenylphosphorane
(Triphenylphosphoranylidene)acetic acid methyl ester
Methyl (triphenylphosphoranylidene)ethanoate
Methyl (triphenylphosphoranylidene)acetate
(Carbomethoxymethylene)triphenylphosphine
(Triphenylphosphoranylidene) methyl acetate
(2-Methoxy-2-oxoethylidene)triphenylphosphorane
Methyl triphenylphosphorylideneacetate
NSC 117573
NSC 407395
Methyl 2-(triphenylphosphoranylidene)acetate
(Carbomethoxymethylidene)triphenylphosphorane
Methyl triphenylphosphonoacetate
2-(Triphenylphosphoranylidene)acetic acid methyl ester
Methyl triphenylphosphoranylideneacetate
Methyl 2-(triphenyl-λ5-phosphaneylidene)acetate
Methyl (triphenylphosphoranyl)acetate
Methyl triphenylphosphanylideneacetate
Identifiers:
SMILES:
COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
Key Properties
Melting Point
164 °C @ Solvent: Ethyl acetate
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 |
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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 | 334.36 g/mol | CAS Common Chemistry |
| 334.3550000000001 g/mol | RDKit | |
| 334.11226647800004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbomethoxymethylenetriphenylphosphorane | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTNUDYROPUKXNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Methyl (triphenylphosphoranylidene)acetate | CAS Common Chemistry |
| Carbomethoxymethylenetriphenylphosphorane | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.955700000000001 | RDKit |
| Molar Refractivity | 103.22800000000002 | RDKit |
