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Molecule
(4-Nitrophenyl)Hydrazine
CAS: 100-16-3 · C6H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-16-3
- Molecular Formula
- C6H7N3O2
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
100-16-3
SMILES
NNc1ccc([N+](=O)[O-])cc1
InChI Key
KMVPXBDOWDXXEN-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2
Names and Synonyms
- (4-Nitrophenyl)Hydrazine Common Name
- Hydrazine, (4-nitrophenyl)- Synonym
- Hydrazine, (p-nitrophenyl)- Synonym
- (4-Nitrophenyl)hydrazine Synonym
- (p-Nitrophenyl)hydrazine Synonym
- p-Hydrazinonitrobenzene Synonym
- NSC 4079 Synonym
- 1-(4-Nitrophenyl)hydrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.14100000000002 g/mol | RDKit | |
| 153.141 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)NN | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KMVPXBDOWDXXEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C (decomp) | CAS Common Chemistry |
| Name | (4-Nitrophenyl)hydrazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| 76.35 Ų | chempirical lib | |
| LogP | 0.8804000000000001 | RDKit |
| 0.8804 | RDKit | |
| Molar Refractivity | 40.90650000000001 cm³/mol | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 153.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O2.
