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Molecule
3,6-Dihydroxy-1,2-Benzenedicarbonitrile
CAS: 4733-50-0 · C8H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4733-50-0
- Molecular Formula
- C8H4N2O2
- Molecular Mass
- 160.13 g/mol
Identifiers
CAS Registry Number
4733-50-0
SMILES
N#Cc1c(O)ccc(O)c1C#N
InChI Key
MPAIWVOBMLSHQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
Names and Synonyms
- 3,6-Dihydroxy-1,2-Benzenedicarbonitrile Synonym
- 1,2-Benzenedicarbonitrile, 3,6-dihydroxy- Synonym
- Phthalonitrile, 3,6-dihydroxy- Synonym
- 3,6-Dihydroxy-1,2-benzenedicarbonitrile Synonym
- 2,3-Dicyanohydroquinone Synonym
- 2,3-Dicyano-p-hydroquinone Synonym
- 2,3-Dicyanobenzene-1,4-diol Synonym
- 3,6-Dihydroxyphthalodinitrile Synonym
- 3,6-Dihydroxyphthalonitrile Synonym
- 2,3-Dicyanoquinol Synonym
- 2,3-Dicyano-1,4-dihydroxybenzene Synonym
- NSC 43554 Synonym
- 1,4-Dihydroxy-2,3-dicyanobenzene Synonym
- 2,6-Dihydroxyphthalonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.13 g/mol | CAS Common Chemistry |
| 160.13199999999995 g/mol | RDKit | |
| 160.132 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 |
| 88.04 Ų | RDKit | |
| LogP | 0.8411599999999999 | RDKit |
| 0.8412 | RDKit | |
| Molar Refractivity | 39.20160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.027277368 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 = 160.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4N2O2.
