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4-Nitrobenzoic Acid Hydrazide
CAS: 636-97-5 | C7H7N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
636-97-5
Molecular Formula:
C7H7N3O3
Molecular Mass:
181.15 g/mol
Names and Synonyms:
4-Nitrobenzoic Acid Hydrazide
Benzoic acid, 4-nitro-, hydrazide
Benzoic acid, p-nitro-, hydrazide
p-Nitrobenzhydrazide
(p-Nitrobenzoyl)hydrazine
p-Nitrobenzohydrazide
4-Nitrobenzohydrazide
4-Nitrobenzoyl hydrazide
4-Nitrobenzoylhydrazine
p-Nitrobenzoic hydrazide
p-Nitrobenzoyl hydrazide
4-Nitrobenzoic acid hydrazide
4-Nitrobenzenecarboxylic acid hydrazide
p-Nitrobenzoic acid hydrazide
4-Nitrobenzoic hydrazide
NSC 9804
4-Nitrobenzhydrazide
INHd 18
4-Nitrobenzocarboxyhydrazide
Identifiers:
SMILES:
NNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)
Key Properties
Melting Point
218 °C (decomp)
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 | 181.15 g/mol | CAS Common Chemistry |
| 181.15099999999998 g/mol | RDKit | |
| 181.048741084 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FKZXYJYTUSGIQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C (decomp) | CAS Common Chemistry |
| Name | 4-Nitrobenzoic acid hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.25999999999999 Ų | RDKit |
| LogP | 0.19829999999999998 | RDKit |
| Molar Refractivity | 44.75000000000001 | RDKit |
