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Molecule
1-(Triphenylphosphoranylidene)-2-Propanone
CAS: 1439-36-7 · C21H19OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1439-36-7
- Molecular Formula
- C21H19OP
- Molecular Mass
- 318.36 g/mol
Identifiers
CAS Registry Number
1439-36-7
SMILES
CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
KAANTNXREIRLCT-UHFFFAOYSA-N
InChI
InChI=1S/C21H19OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,1H3
Names and Synonyms
- 1-(Triphenylphosphoranylidene)-2-Propanone Systematic Name
- 2-Propanone, 1-(triphenylphosphoranylidene)- Synonym
- 2-Propanone, (triphenylphosphoranylidene)- Synonym
- 1-(Triphenylphosphoranylidene)-2-propanone Synonym
- (Acetonylidene)triphenylphosphorane Synonym
- (Acetylmethylene)triphenylphosphorane Synonym
- Triphenyl(acetylmethylene)phosphorane Synonym
- (Triphenylphosphoranylidene)acetone Synonym
- (2-Oxopropylidene)triphenylphosphorane Synonym
- (Triphenylphosphoranylidene)-2-propanone Synonym
- 1-(Triphenylphosphoranylidene)acetone Synonym
- 1-(Triphenylphosphorylidene)-2-propanone Synonym
- Methyl (triphenylphosphoranylidene)methyl ketone Synonym
- NSC 407394 Synonym
- 3-(Triphenylphosphoranylidene)-2-propanone Synonym
- 1-(Triphenylphosphanylidene)propan-2-one Synonym
- 1-(Triphenyl-λ5-phosphanylidene)propan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.36 g/mol | CAS Common Chemistry |
| 318.35600000000005 g/mol | RDKit | |
| 318.356 g/mol | RDKit | |
| Canonical SMILES | O=C(C=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H19OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KAANTNXREIRLCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | 1-(Triphenylphosphoranylidene)-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.3717000000000024 | RDKit |
| 3.3717 | RDKit | |
| Molar Refractivity | 101.89300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 318.117351858 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 318.36 g/mol. Edit any field — others recompute live.
