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Molecule
4-[(4-Nitrophenyl)Azo]-1,2-Benzenediol
CAS: 843-33-4 · C12H9N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 843-33-4
- Molecular Formula
- C12H9N3O4
- Molecular Mass
- 259.22 g/mol
Identifiers
CAS Registry Number
843-33-4
SMILES
O=[N+]([O-])c1ccc(N=Nc2ccc(O)c(O)c2)cc1
InChI Key
DGOZWUSVOBKXNR-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O4/c16-11-6-3-9(7-12(11)17)14-13-8-1-4-10(5-2-8)15(18)19/h1-7,16-17H
Names and Synonyms
- 4-[(4-Nitrophenyl)Azo]-1,2-Benzenediol Systematic Name
- 1,2-Benzenediol, 4-[2-(4-nitrophenyl)diazenyl]- Synonym
- Pyrocatechol, 4-[(p-nitrophenyl)azo]- Synonym
- 1,2-Benzenediol, 4-[(4-nitrophenyl)azo]- Synonym
- 4-[2-(4-Nitrophenyl)diazenyl]-1,2-benzenediol Synonym
- 3,4-Dihydroxy-4′-nitroazobenzene Synonym
- 4-[(4-Nitrophenyl)azo]pyrocatechol Synonym
- p-(p-Nitrophenylazo)pyrocatechol Synonym
- 4-(4-Nitrophenylazo)-1,2-dihydroxybenzene Synonym
- 4-[(4-Nitrophenyl)azo]-1,2-benzenediol Synonym
- 4-(p-Nitrobenzeneazo)pyrocatechin Synonym
- NSC 75879 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.22 g/mol | CAS Common Chemistry |
| 259.221 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N=NC2=CC=C(O)C(O)=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O4/c16-11-6-3-9(7-12(11)17)14-13-8-1-4-10(5-2-8)15(18)19/h1-7,16-17H | CAS Common Chemistry |
| InChI Key | InChIKey=DGOZWUSVOBKXNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-234 °C | CAS Common Chemistry |
| Name | 4-[(4-Nitrophenyl)azo]-1,2-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.32000000000001 Ų | RDKit |
| 108.32 Ų | RDKit | |
| 103.48 Ų | chempirical lib | |
| LogP | 3.421400000000001 | RDKit |
| 3.4214 | RDKit | |
| Molar Refractivity | 67.04400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.059305768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 259.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N3O4.
