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1-(Triphenylphosphoranylidene)-2-Propanone
CAS: 1439-36-7 | C21H19OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1439-36-7
Molecular Formula:
C21H19OP
Molecular Mass:
318.36 g/mol
Names and Synonyms:
1-(Triphenylphosphoranylidene)-2-Propanone
2-Propanone, 1-(triphenylphosphoranylidene)-
2-Propanone, (triphenylphosphoranylidene)-
1-(Triphenylphosphoranylidene)-2-propanone
(Acetonylidene)triphenylphosphorane
(Acetylmethylene)triphenylphosphorane
Triphenyl(acetylmethylene)phosphorane
(Triphenylphosphoranylidene)acetone
(2-Oxopropylidene)triphenylphosphorane
(Triphenylphosphoranylidene)-2-propanone
1-(Triphenylphosphoranylidene)acetone
1-(Triphenylphosphorylidene)-2-propanone
Methyl (triphenylphosphoranylidene)methyl ketone
NSC 407394
3-(Triphenylphosphoranylidene)-2-propanone
1-(Triphenylphosphanylidene)propan-2-one
1-(Triphenyl-λ5-phosphanylidene)propan-2-one
Identifiers:
SMILES:
CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
200-202 °C
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 | 318.36 g/mol | CAS Common Chemistry |
| 318.35600000000005 g/mol | RDKit | |
| 318.117351858 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 |
| Molar Refractivity | 101.89300000000003 | RDKit |
