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Molecule
Carbomethoxymethylenetriphenylphosphorane
CAS: 2605-67-6 · C21H19O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2605-67-6
- Molecular Formula
- C21H19O2P
- Molecular Mass
- 334.36 g/mol
Identifiers
CAS Registry Number
2605-67-6
SMILES
COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
NTNUDYROPUKXNA-UHFFFAOYSA-N
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
Names and Synonyms
- Carbomethoxymethylenetriphenylphosphorane Synonym
- Acetic acid, 2-(triphenylphosphoranylidene)-, methyl ester Synonym
- Acetic acid, (triphenylphosphoranylidene)-, methyl ester Synonym
- (Carbomethoxymethylene)triphenylphosphorane Synonym
- Triphenyl(carbomethoxymethylene)phosphorane Synonym
- [(Methoxycarbonyl)methylene]triphenylphosphorane Synonym
- (Triphenylphosphoranylidene)acetic acid methyl ester Synonym
- Methyl (triphenylphosphoranylidene)ethanoate Synonym
- Methyl (triphenylphosphoranylidene)acetate Synonym
- (Carbomethoxymethylene)triphenylphosphine Synonym
- (Triphenylphosphoranylidene) methyl acetate Synonym
- (2-Methoxy-2-oxoethylidene)triphenylphosphorane Synonym
- Methyl triphenylphosphorylideneacetate Synonym
- NSC 117573 Synonym
- NSC 407395 Synonym
- Methyl 2-(triphenylphosphoranylidene)acetate Synonym
- (Carbomethoxymethylidene)triphenylphosphorane Synonym
- Methyl triphenylphosphonoacetate Synonym
- 2-(Triphenylphosphoranylidene)acetic acid methyl ester Synonym
- Methyl triphenylphosphoranylideneacetate Synonym
- Methyl 2-(triphenyl-λ5-phosphaneylidene)acetate Synonym
- Methyl (triphenylphosphoranyl)acetate Synonym
- Methyl triphenylphosphanylideneacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.36 g/mol | CAS Common Chemistry |
| 334.3550000000001 g/mol | RDKit | |
| 334.355 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 |
| 2.9557 | RDKit | |
| Molar Refractivity | 103.22800000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 334.11226647800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 334.36 g/mol. Edit any field — others recompute live.
