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4-Nitrobenzaldehyde Oxime
CAS: 1129-37-9 | C7H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1129-37-9
Molecular Formula:
C7H6N2O3
Molecular Mass:
166.14 g/mol
Names and Synonyms:
4-Nitrobenzaldehyde Oxime
Benzaldehyde, 4-nitro-, oxime
Benzaldehyde, p-nitro-, oxime
p-Nitrobenzaldehyde oxime
p-Nitrobenzaldoxime
4-Nitrobenzaldoxime
4-Nitrobenzaldehyde oxime
(4-Nitrobenzylidene)hydroxylamine
NSC 68355
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(C=NO)cc1
InChI:
InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H
Key Properties
Melting Point
126-130 °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 | 166.14 g/mol | CAS Common Chemistry |
| 166.136 g/mol | RDKit | |
| 166.037842052 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=NO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=WTLPAVBACRIHHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-130 °C | CAS Common Chemistry |
| Name | 4-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 |
| LogP | 1.4029 | RDKit |
| Molar Refractivity | 42.47690000000001 | RDKit |
