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Molecule
Nitro-P-Phenylenediamine
CAS: 5307-14-2 · C6H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5307-14-2
- Molecular Formula
- C6H7N3O2
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
5307-14-2
SMILES
Nc1ccc(N)c([N+](=O)[O-])c1
InChI Key
HVHNMNGARPCGGD-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2
Names and Synonyms
- Nitro-P-Phenylenediamine Synonym
- 1,4-Benzenediamine, 2-nitro- Synonym
- p-Phenylenediamine, 2-nitro- Synonym
- 2-Nitro-1,4-benzenediamine Synonym
- C.I. 76070 Synonym
- C.I. Oxidation Base 22 Synonym
- Durafur Brown 2R Synonym
- Fouramine 2R Synonym
- Fourrine 36 Synonym
- Fourrine Brown 2R Synonym
- o-Nitro-p-phenylenediamine Synonym
- Ursol Brown RR Synonym
- Zoba Brown RR Synonym
- Nitro-p-phenylenediamine Synonym
- 2-Nitro-p-phenylenediamine Synonym
- 1,4-Diamino-2-nitrobenzene Synonym
- 2,5-Diaminonitrobenzene Synonym
- 2-Nitro-4-aminoaniline Synonym
- 2-Nitro-1,4-diaminobenzene Synonym
- 4-Amino-2-nitroaniline Synonym
- NPD Synonym
- 2-Nitro-1,4-phenylenediamine Synonym
- p-Phenylenediamine, nitro- Synonym
- 1,4-Benzenediamine, nitro- Synonym
- NSC 5377 Synonym
- 1,4-Diamino-3-nitrobenzene 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(N)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HVHNMNGARPCGGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | Nitro-p-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.18 Ų | RDKit |
| 90.34 Ų | chempirical lib | |
| LogP | 0.7592000000000001 | RDKit |
| 0.7592 | RDKit | |
| Molar Refractivity | 41.9212 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O2.
