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Nitro-P-Phenylenediamine
CAS: 5307-14-2 | C6H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5307-14-2
Molecular Formula:
C6H7N3O2
Molecular Weight:
153.14100000000002 g/mol
Names and Synonyms:
Nitro-P-Phenylenediamine
1,4-Benzenediamine, 2-nitro-
p-Phenylenediamine, 2-nitro-
2-Nitro-1,4-benzenediamine
C.I. 76070
C.I. Oxidation Base 22
Durafur Brown 2R
Fouramine 2R
Fourrine 36
Fourrine Brown 2R
o-Nitro-p-phenylenediamine
Ursol Brown RR
Zoba Brown RR
Nitro-p-phenylenediamine
2-Nitro-p-phenylenediamine
1,4-Diamino-2-nitrobenzene
2,5-Diaminonitrobenzene
2-Nitro-4-aminoaniline
2-Nitro-1,4-diaminobenzene
4-Amino-2-nitroaniline
NPD
2-Nitro-1,4-phenylenediamine
p-Phenylenediamine, nitro-
1,4-Benzenediamine, nitro-
NSC 5377
1,4-Diamino-3-nitrobenzene
Identifiers:
SMILES:
Nc1ccc(N)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.14 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC(N)=CC=C1N | Legacy Database | |
| cas-inchi | InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2 | Legacy Database | |
| cas-inchi-key | InChIKey=HVHNMNGARPCGGD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 137 °C | Legacy Database | |
| cas-name | Nitro-p-phenylenediamine | Legacy Database | |
| LogP | 0.7592000000000001 | RDKit | |
| Molecular | Molecular Weight | 153.14100000000002 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 | 95.18 Ų | RDKit |
| Molar | Molar Refractivity | 41.9212 | RDKit |
