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Molecule
4-Nitro-M-Phenylenediamine
CAS: 5131-58-8 · C6H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5131-58-8
- Molecular Formula
- C6H7N3O2
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
5131-58-8
SMILES
Nc1ccc([N+](=O)[O-])c(N)c1
InChI Key
DPIZKMGPXNXSGL-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2
Names and Synonyms
- 4-Nitro-M-Phenylenediamine Systematic Name
- 1,3-Benzenediamine, 4-nitro- Synonym
- m-Phenylenediamine, 4-nitro- Synonym
- 4-Nitro-1,3-benzenediamine Synonym
- C.I. 76030 Synonym
- 1,3-Diamino-4-nitrobenzene Synonym
- 4-Nitro-m-phenylenediamine Synonym
- 2,4-Diaminonitrobenzene Synonym
- 4-Nitro-1,3-diaminobenzene Synonym
- NSC 9575 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.141 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPIZKMGPXNXSGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | 4-Nitro-m-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 | 95.17999999999999 Ų | RDKit |
| 95.18 Ų | RDKit | |
| 90.34 Ų | chempirical lib | |
| LogP | 0.7592000000000001 | RDKit |
| 0.7592 | RDKit | |
| Molar Refractivity | 41.921200000000006 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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.
