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3-Nitro-1,2-Phenylenediamine
CAS: 3694-52-8 | C6H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3694-52-8
Molecular Formula:
C6H7N3O2
Molecular Weight:
153.141 g/mol
Names and Synonyms:
3-Nitro-1,2-Phenylenediamine
3-Nitro-1,2-diaminobenzene
NSC 84243
2-Amino-3-nitroaniline
1,2-Diamino-3-nitrobenzene
2-Amino-6-nitroaniline
3-Nitro-1,2-phenylenediamine
3-Nitro-o-phenylenediamine
3-Nitro-1,2-benzenediamine
o-Phenylenediamine, 3-nitro-
1,2-Benzenediamine, 3-nitro-
Identifiers:
SMILES:
Nc1cccc([N+](=O)[O-])c1N
InChI:
InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/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 |
|---|---|---|---|
| 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 |
| Physical Properties | LogP | 0.7592000000000001 | RDKit |
| molecular_mass | 153.14 g/mol | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C=CC=C(N)C1N | Legacy Database | |
| cas-inchi | InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IOCXBXZBNOYTLQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 157-159 °C | Legacy Database | |
| cas-name | 3-Nitro-1,2-phenylenediamine | Legacy Database | |
| Molar | Molar Refractivity | 41.9212 | RDKit |
