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4-[(4-Nitrophenyl)Azo]-1,2-Benzenediol
CAS: 843-33-4 | C12H9N3O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
843-33-4
Molecular Formula:
C12H9N3O4
Molecular Mass:
259.22 g/mol
Names and Synonyms:
4-[(4-Nitrophenyl)Azo]-1,2-Benzenediol
1,2-Benzenediol, 4-[2-(4-nitrophenyl)diazenyl]-
Pyrocatechol, 4-[(p-nitrophenyl)azo]-
1,2-Benzenediol, 4-[(4-nitrophenyl)azo]-
4-[2-(4-Nitrophenyl)diazenyl]-1,2-benzenediol
3,4-Dihydroxy-4′-nitroazobenzene
4-[(4-Nitrophenyl)azo]pyrocatechol
p-(p-Nitrophenylazo)pyrocatechol
4-(4-Nitrophenylazo)-1,2-dihydroxybenzene
4-[(4-Nitrophenyl)azo]-1,2-benzenediol
4-(p-Nitrobenzeneazo)pyrocatechin
NSC 75879
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(N=Nc2ccc(O)c(O)c2)cc1
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
Key Properties
Melting Point
232-234 °C
CAS Common Chemistry
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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.22 g/mol | CAS Common Chemistry |
| 259.221 g/mol | RDKit | |
| 259.059305768 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 |
| LogP | 3.421400000000001 | RDKit |
| Molar Refractivity | 67.04400000000003 | RDKit |
