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4-Nitro-M-Phenylenediamine
CAS: 5131-58-8 | C6H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5131-58-8
Molecular Formula:
C6H7N3O2
Molecular Weight:
153.141 g/mol
Names and Synonyms:
4-Nitro-M-Phenylenediamine
NSC 9575
4-Nitro-1,3-diaminobenzene
2,4-Diaminonitrobenzene
4-Nitro-m-phenylenediamine
1,3-Diamino-4-nitrobenzene
C.I. 76030
4-Nitro-1,3-benzenediamine
m-Phenylenediamine, 4-nitro-
1,3-Benzenediamine, 4-nitro-
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])c(N)c1
InChI:
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.14 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(N)C=C1N | Legacy Database | |
| cas-inchi | InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=DPIZKMGPXNXSGL-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 161 °C | Legacy Database | |
| cas-name | 4-Nitro-m-phenylenediamine | Legacy Database | |
| LogP | 0.7592000000000001 | RDKit | |
| Molecular | Molecular Weight | 153.141 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.053826464 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 95.17999999999999 Ų | RDKit |
| Molar | Molar Refractivity | 41.921200000000006 | RDKit |
