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3,6-Dihydroxy-1,2-Benzenedicarbonitrile
CAS: 4733-50-0 | C8H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4733-50-0
Molecular Formula:
C8H4N2O2
Molecular Mass:
160.13 g/mol
Names and Synonyms:
3,6-Dihydroxy-1,2-Benzenedicarbonitrile
1,2-Benzenedicarbonitrile, 3,6-dihydroxy-
Phthalonitrile, 3,6-dihydroxy-
3,6-Dihydroxy-1,2-benzenedicarbonitrile
2,3-Dicyanohydroquinone
2,3-Dicyano-p-hydroquinone
2,3-Dicyanobenzene-1,4-diol
3,6-Dihydroxyphthalodinitrile
3,6-Dihydroxyphthalonitrile
2,3-Dicyanoquinol
2,3-Dicyano-1,4-dihydroxybenzene
NSC 43554
1,4-Dihydroxy-2,3-dicyanobenzene
2,6-Dihydroxyphthalonitrile
Identifiers:
SMILES:
N#Cc1c(O)ccc(O)c1C#N
InChI:
InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
Key Properties
Melting Point
230 °C (decomp)
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 |
|---|
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 | 160.13 g/mol | CAS Common Chemistry |
| 160.13199999999995 g/mol | RDKit | |
| 160.027277368 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(O)=CC=C(O)C1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=MPAIWVOBMLSHQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) | CAS Common Chemistry |
| Name | 3,6-Dihydroxy-1,2-benzenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.03999999999999 Ų | RDKit |
| LogP | 0.8411599999999999 | RDKit |
| Molar Refractivity | 39.20160000000001 | RDKit |
