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Isonitrosoacetophenone
CAS: 532-54-7 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-54-7
Molecular Formula:
C8H7NO2
Molecular Weight:
149.14899999999997 g/mol
Names and Synonyms:
Isonitrosoacetophenone
Benzeneacetaldehyde, α-oxo-, aldoxime
Glyoxal, phenyl-, 2-oxime
Glyoxal, phenyl-, aldoxime
Benzoylformaldoxime
Isonitrosoacetophenone
Phenylglyoxal aldoxime
Phenylglyoxal 2-oxime
2-(Hydroxyimino)acetophenone
2-Isonitrosoacetophenone
Phenylglyoxal monoxime
RA 54
α-(Hydroximino)acetophenone
α-(Hydroxyimino)acetophenone
NSC 1330
NSC 25388
Identifiers:
SMILES:
O=C(C=NO)c1ccccc1
InChI:
InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3293 | RDKit |
| molecular_mass | 149.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(C=NO)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H None | Legacy Database |
| cas-inchi-key | InChIKey=MLNKXLRYCLKJSS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129 °C None | Legacy Database |
| cas-name | Isonitrosoacetophenone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.051000000000016 | RDKit |
