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Cas Database |
| Name |
1,3-Benzenedicarbonitrile,5-hydroxy- |
EINECS | N/A |
| CAS No. | 79370-78-8 | Density | 1.343 g/cm3 |
| PSA | 67.81000 | LogP | 1.13556 |
| Solubility | N/A | Melting Point |
266 °C |
| Formula | C8H4N2O | Boiling Point | 295.823 °C at 760 mmHg |
| Molecular Weight | 144.133 | Flash Point | 132.709 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3,5-Dicyanohydroxybenzene;3,5-Dicyanophenol;5-Hydroxy-isophthalonitrile; |
Article Data | 15 |
1,3-Benzenedicarbonitrile,5-hydroxy- Synthetic route
- 68052-43-7
5-hydroxy-benzene-1,3-dicarbonylamide
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| With trichlorophosphate In acetonitrile | 96% |
| With trichlorophosphate In N,N-dimethyl-formamide at 0 - 45℃; for 4h; Schlenk technique; Cooling with ice; | 74% |
| at 345℃; for 1h; Temperature; | |
| With phosphorus pentoxide under 15.0015 - 37.5038 Torr; for 1h; Temperature; Heating; |
- 100-02-7
4-nitro-phenol
- 33224-18-9
5-nitrobenzene-1,3-dicarbonitrile
A
- 101-63-3
bis(4-nitrophenyl)ether
B
- 79370-78-8
5-hydroxyisophthalonitrile
D
- 188998-65-4
5-(4-Nitro-phenoxy)-isophthalonitrile
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 2.3h; | A n/a B n/a C n/a D 25% |
- 100-02-7
4-nitro-phenol
- 188998-65-4
5-(4-Nitro-phenoxy)-isophthalonitrile
A
- 101-63-3
bis(4-nitrophenyl)ether
B
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| With potassium carbonate at 120℃; for 7h; |
- 33224-18-9
5-nitrobenzene-1,3-dicarbonitrile
- 824-78-2
4-nitrophenol sodium salt
A
- 101-63-3
bis(4-nitrophenyl)ether
B
- 79370-78-8
5-hydroxyisophthalonitrile
C
- 188998-65-4
5-(4-Nitro-phenoxy)-isophthalonitrile
| Conditions | Yield |
|---|---|
| Product distribution; various temperatures; |
- 767-00-0
4-cyanophenol
- 188998-64-3
5-(4-Cyano-phenoxy)-isophthalonitrile
A
- 6508-04-9
4-(4'-cyanophenoxy)benzonitrile
B
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 150℃; |
- 13438-30-7
5-nitro-1,3-benzenedicarbonylchloride
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 76 percent 2: K2CO3 / dimethylformamide / 2.3 h / 100 °C View Scheme | |
| Multi-step reaction with 3 steps 1: 76 percent 2: 25 percent / K2CO3 / dimethylformamide / 2.3 h / 100 °C 3: K2CO3 / 7 h / 120 °C View Scheme | |
| Multi-step reaction with 3 steps 1: 76 percent 2: 70 percent / K2CO3 / dimethylformamide / 3 h / 100 °C 3: K2CO3 / dimethylformamide / 150 °C View Scheme |
- 618-88-2
5-nitrobenzene-1,3-dicarboxylic acid
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: Cl-X 2: 76 percent 3: K2CO3 / dimethylformamide / 2.3 h / 100 °C View Scheme | |
| Multi-step reaction with 4 steps 1: Cl-X 2: 76 percent 3: 25 percent / K2CO3 / dimethylformamide / 2.3 h / 100 °C 4: K2CO3 / 7 h / 120 °C View Scheme | |
| Multi-step reaction with 4 steps 1: Cl-X 2: 76 percent 3: 70 percent / K2CO3 / dimethylformamide / 3 h / 100 °C 4: K2CO3 / dimethylformamide / 150 °C View Scheme |
- 33224-18-9
5-nitrobenzene-1,3-dicarbonitrile
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 25 percent / K2CO3 / dimethylformamide / 2.3 h / 100 °C 2: K2CO3 / 7 h / 120 °C View Scheme | |
| Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / dimethylformamide / 3 h / 100 °C 2: K2CO3 / dimethylformamide / 150 °C View Scheme |
- 453565-53-2
5-methoxyisophthalonitrile
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 5-methoxyisophthalonitrile With aluminum (III) chloride In dichloromethane at 0 - 45℃; for 144h; Stage #2: With hydrogenchloride In dichloromethane; water at 20℃; for 0.166667h; | |
| Stage #1: 5-methoxyisophthalonitrile With aluminum (III) chloride In dichloromethane at 0 - 45℃; for 144h; Stage #2: With hydrogenchloride In water at 20℃; for 0.166667h; | |
| Stage #1: 5-methoxyisophthalonitrile With aluminum (III) chloride In dichloromethane at 0 - 45℃; for 144h; Stage #2: With hydrogenchloride In water at 20℃; for 0.166667h; |
- 618-83-7
5-Hydroxyisophthalic acid
- 79370-78-8
5-hydroxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: thionyl chloride / tetrahydrofuran; N,N-dimethyl-formamide / Schlenk technique; Reflux 2: ammonium hydroxide / tetrahydrofuran / -40 °C 3: trichlorophosphate / N,N-dimethyl-formamide / 4 h / 0 - 45 °C / Schlenk technique; Cooling with ice View Scheme | |
| Multi-step reaction with 2 steps 1: ammonium / 0.5 h / Heating 2: phosphorus pentoxide / 1 h / 15 - 37.5 Torr / Heating View Scheme |
1,3-Benzenedicarbonitrile,5-hydroxy- Specification
The 1,3-Benzenedicarbonitrile,5-hydroxy-, with the CAS registry number 79370-78-8, is also known as 3,5-Dicyanophenol. It belongs to the product category of Aromatics. This chemical's molecular formula is C8H4N2O and molecular weight is 144.13. What's more, its IUPAC name is 5-Hydroxybenzene-1,3-dicarbonitrile.
Physical properties about 1,3-Benzenedicarbonitrile,5-hydroxy-: (1)ACD/LogP: 1.651; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 10.38; (6)ACD/BCF (pH 7.4): 4.08; (7)ACD/KOC (pH 5.5): 184.74; (8)ACD/KOC (pH 7.4): 72.59; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.81 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 37.416 cm3; (15)Molar Volume: 107.3 cm3; (16)Polarizability: 14.833×10-24cm3; (17)Surface Tension: 75.122 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 132.709 °C; (20)Enthalpy of Vaporization: 55.7 kJ/mol; (21)Boiling Point: 295.823 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(cc(O)c1)C#N
(2) InChI: InChI=1S/C8H4N2O/c9-4-6-1-7(5-10)3-8(11)2-6/h1-3,11H
(3) InChIKey: CHASTCUDJNQBOZ-UHFFFAOYSA-N
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