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Molecule
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
Identifiers
CAS Registry Number
636-97-5
SMILES
NNC(=O)c1ccc([N+](=O)[O-])cc1
InChI Key
FKZXYJYTUSGIQE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)
Names and Synonyms
- 4-Nitrobenzoic Acid Hydrazide Systematic Name
- Benzoic acid, 4-nitro-, hydrazide Synonym
- Benzoic acid, p-nitro-, hydrazide Synonym
- p-Nitrobenzhydrazide Synonym
- (p-Nitrobenzoyl)hydrazine Synonym
- p-Nitrobenzohydrazide Synonym
- 4-Nitrobenzohydrazide Synonym
- 4-Nitrobenzoyl hydrazide Synonym
- 4-Nitrobenzoylhydrazine Synonym
- p-Nitrobenzoic hydrazide Synonym
- p-Nitrobenzoyl hydrazide Synonym
- 4-Nitrobenzoic acid hydrazide Synonym
- 4-Nitrobenzenecarboxylic acid hydrazide Synonym
- p-Nitrobenzoic acid hydrazide Synonym
- 4-Nitrobenzoic hydrazide Synonym
- NSC 9804 Synonym
- 4-Nitrobenzhydrazide Synonym
- INHd 18 Synonym
- 4-Nitrobenzocarboxyhydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.15 g/mol | CAS Common Chemistry |
| 181.15099999999998 g/mol | RDKit | |
| 181.151 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 |
| 98.26 Ų | RDKit | |
| 93.42 Ų | chempirical lib | |
| LogP | 0.19829999999999998 | RDKit |
| 0.1983 | RDKit | |
| Molar Refractivity | 44.75000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.048741084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 181.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3O3.
