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1-Phenyl-1,2-Propanedione 2-Oxime
CAS: 119-51-7 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-51-7
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
1-Phenyl-1,2-Propanedione 2-Oxime
1,2-Propanedione, 1-phenyl-, 2-oxime
1-Phenyl-1,2-propanedione 2-oxime
2-(Hydroxyimino)propiophenone
RA 58
Isonitrosopropiophenone
1-Phenyl-2-(hydroxyimino)propan-1-one
α-(Hydroxyimino)propiophenone
2-Hydroxyimino-1-phenyl-1-propanone
NSC 5410
Identifiers:
SMILES:
CC(=NO)C(=O)c1ccccc1
InChI:
InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3
Key Properties
Melting Point
114.5 °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 | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(=NO)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPINLRNGSGGJJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5 °C | CAS Common Chemistry |
| Name | 1-Phenyl-1,2-propanedione 2-oxime | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| LogP | 1.7194 | RDKit |
| Molar Refractivity | 45.66800000000002 | RDKit |
