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Molecule
2-Nitrobenzaldehyde Oxime
CAS: 6635-41-2 · C7H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6635-41-2
- Molecular Formula
- C7H6N2O3
- Molecular Mass
- 166.14 g/mol
Identifiers
CAS Registry Number
6635-41-2
SMILES
O=[N+]([O-])c1ccccc1C=NO
InChI Key
IHMGDCCTWRRUDX-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O3/c10-8-5-6-3-1-2-4-7(6)9(11)12/h1-5,10H
Names and Synonyms
- 2-Nitrobenzaldehyde Oxime Synonym
- Benzaldehyde, 2-nitro-, oxime Synonym
- Benzaldehyde, o-nitro-, oxime Synonym
- o-Nitrobenzaldehyde oxime Synonym
- o-Nitrobenzaldoxime Synonym
- 2-Nitrobenzaldoxime Synonym
- 2-Nitrobenzaldehyde oxime Synonym
- NSC 52215 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.14 g/mol | CAS Common Chemistry |
| 166.136 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1C=NO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O3/c10-8-5-6-3-1-2-4-7(6)9(11)12/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=IHMGDCCTWRRUDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 2-Nitrobenzaldehyde oxime | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 1.4029 | RDKit |
| Molar Refractivity | 42.47690000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 166.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O3.
