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Molecule
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 Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
532-54-7
SMILES
O=C(C=NO)c1ccccc1
InChI Key
MLNKXLRYCLKJSS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H
Names and Synonyms
- Isonitrosoacetophenone Synonym
- Benzeneacetaldehyde, α-oxo-, aldoxime Synonym
- Glyoxal, phenyl-, 2-oxime Synonym
- Glyoxal, phenyl-, aldoxime Synonym
- Benzoylformaldoxime Synonym
- Isonitrosoacetophenone Synonym
- Phenylglyoxal aldoxime Synonym
- Phenylglyoxal 2-oxime Synonym
- 2-(Hydroxyimino)acetophenone Synonym
- 2-Isonitrosoacetophenone Synonym
- Phenylglyoxal monoxime Synonym
- RA 54 Synonym
- α-(Hydroximino)acetophenone Synonym
- α-(Hydroxyimino)acetophenone Synonym
- NSC 1330 Synonym
- NSC 25388 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.14899999999997 g/mol | RDKit | |
| 149.149 g/mol | RDKit | |
| Canonical SMILES | O=C(C=NO)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H | CAS Common Chemistry |
| InChI Key | InChIKey=MLNKXLRYCLKJSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Isonitrosoacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 1.3293 | RDKit |
| Molar Refractivity | 41.051000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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.
External Resources
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MW = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
