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Cas Database |
| Name |
4,5-Dihydroxy-1,2-benzenedicarbonitrile |
EINECS | N/A |
| CAS No. | 300853-66-1 | Density | 1.533 g/cm3 |
| PSA | 88.04000 | LogP | 0.84116 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H4N2O2 | Boiling Point | 462.676 °C at 760 mmHg |
| Molecular Weight | 160.132 | Flash Point | 233.619 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4,5-Dihydroxyphthalonitrile; |
Article Data | 3 |
4,5-Dihydroxy-1,2-benzenedicarbonitrile Synthetic route
- 114414-26-5
2,2-dimethyl-benzo[1,3]dioxole-5,6-dicarbonitrile
- 300853-66-1
4,5-dihydroxyphthalonitrile
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol for 3h; Heating; | 100% |
| With sulfuric acid | 90% |
- 206995-45-1
1,2-dibenzyloxy-4,5-dicyanobenzene
- 300853-66-1
4,5-dihydroxyphthalonitrile
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethyl acetate at 20℃; for 4h; Catalytic hydrogenation; debenzylation; | 91% |
- 114414-23-2
5,6-dibromo-2,2-dimethyl-benzo[1,3]dioxole
- 300853-66-1
4,5-dihydroxyphthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 36 percent / dimethylformamide / 3.5 h / Heating 2: 90 percent / H2SO4 View Scheme |
- 2563-26-0
4,5-dibromobenzene-1,2-diol
- 300853-66-1
4,5-dihydroxyphthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 78 percent / K2CO3 / ethanol / 8 h / Heating 2: 60 percent / dimethylformamide / 21 h / Heating 3: 91 percent / H2 / 10 percent Pd-C / ethyl acetate / 4 h / 20 °C View Scheme |
- 206995-42-8
1,2-bis(benzyloxy)-4,5-dibromobenzene
- 300853-66-1
4,5-dihydroxyphthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 60 percent / dimethylformamide / 21 h / Heating 2: 91 percent / H2 / 10 percent Pd-C / ethyl acetate / 4 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| With acetic acid Heating; | 88% |
| Conditions | Yield |
|---|---|
| With potassium methanolate In tetrahydrofuran for 20h; Reflux; | 59% |
| Conditions | Yield |
|---|---|
| With perhydrodibenzo-18-crown-6; potassium carbonate 1.) MEK, reflux, 72 h, 2.) MEK, reflux, 48 h; Yield given. Multistep reaction; |
- 300853-66-1
4,5-dihydroxyphthalonitrile
- 1300042-53-8
2,3-dicyano-6,11-dihydro-5,12-dioxa-dibenzo[a,e]cyclooctene-8,9-dicarboxylic acid dimethyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 1h; Inert atmosphere; |
- 5368-70-7
3,4-bis(chloromethyl)-2,5-dimethylthiophene
- 300853-66-1
4,5-dihydroxyphthalonitrile
- 1300042-62-9
C16H12N2O2S
| Conditions | Yield |
|---|---|
| With caesium carbonate In N,N-dimethyl-formamide at 80℃; |
4,5-Dihydroxy-1,2-benzenedicarbonitrile Specification
The CAS register number of 4,5-Dihydroxy-1,2-benzenedicarbonitrile is 300853-66-1. It also can be called as 1,2-benzenedicarbonitrile, 4,5-dihydroxy- and the IUPAC name about this chemical is 4,5-dihydroxybenzene-1,2-dicarbonitrile. The molecular formula about this chemical is C8H4N2O2 and the molecular weight is 160.13.
Physical properties about 4,5-Dihydroxy-1,2-benzenedicarbonitrile are: (1)ACD/LogP: 2.12; (2)ACD/LogD (pH 5.5): 2.005; (3)ACD/LogD (pH 7.4): 0.713; (4)ACD/BCF (pH 5.5): 18.428; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 259.282; (7)ACD/KOC (pH 7.4): 13.22; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 88.04Å2; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 38.945 cm3; (14)Molar Volume: 104.465 cm3; (15)Polarizability: 15.439x10-24cm3; (16)Surface Tension: 100.931 dyne/cm; (17)Enthalpy of Vaporization: 75.149 kJ/mol; (18)Boiling Point: 462.676 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c(cc(c1O)O)C#N)C#N
(2)InChI: InChI=1/C8H4N2O2/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H
(3)InChIKey: YOFFYWYKQYCONO-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H4N2O2/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H
(5)Std. InChIKey: YOFFYWYKQYCONO-UHFFFAOYSA-N
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