Back to Search
Molecule
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
Identifiers
CAS Registry Number
119-51-7
SMILES
CC(=NO)C(=O)c1ccccc1
InChI Key
YPINLRNGSGGJJT-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3
Names and Synonyms
- 1-Phenyl-1,2-Propanedione 2-Oxime Systematic Name
- 1,2-Propanedione, 1-phenyl-, 2-oxime Synonym
- 1-Phenyl-1,2-propanedione 2-oxime Synonym
- 2-(Hydroxyimino)propiophenone Synonym
- RA 58 Synonym
- Isonitrosopropiophenone Synonym
- 1-Phenyl-2-(hydroxyimino)propan-1-one Synonym
- α-(Hydroxyimino)propiophenone Synonym
- 2-Hydroxyimino-1-phenyl-1-propanone Synonym
- NSC 5410 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.176 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 |
| 49.66 Ų | RDKit | |
| LogP | 1.7194 | RDKit |
| Molar Refractivity | 45.66800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 163.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
