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CAS No.: | 79370-78-8 |
---|---|
Name: | 5-HYDROXY-ISOPHTHALONITRILE |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C8H4N2O |
Molecular Weight: | 144.133 |
Synonyms: | 3,5-Dicyanohydroxybenzene;3,5-Dicyanophenol;5-Hydroxy-isophthalonitrile; |
Density: | 1.343 g/cm3 |
Melting Point: | 266 °C |
Boiling Point: | 295.823 °C at 760 mmHg |
Flash Point: | 132.709 °C |
PSA: | 67.81000 |
LogP: | 1.13556 |
5-hydroxy-benzene-1,3-dicarbonylamide
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; |
4-nitro-phenol
5-nitrobenzene-1,3-dicarbonitrile
A
bis(4-nitrophenyl)ether
B
5-hydroxyisophthalonitrile
D
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% |
4-nitro-phenol
5-(4-Nitro-phenoxy)-isophthalonitrile
A
bis(4-nitrophenyl)ether
B
5-hydroxyisophthalonitrile
Conditions | Yield |
---|---|
With potassium carbonate at 120℃; for 7h; |
5-nitrobenzene-1,3-dicarbonitrile
4-nitrophenol sodium salt
A
bis(4-nitrophenyl)ether
B
5-hydroxyisophthalonitrile
C
5-(4-Nitro-phenoxy)-isophthalonitrile
Conditions | Yield |
---|---|
Product distribution; various temperatures; |
4-cyanophenol
5-(4-Cyano-phenoxy)-isophthalonitrile
A
4-(4'-cyanophenoxy)benzonitrile
B
5-hydroxyisophthalonitrile
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 150℃; |
5-nitro-1,3-benzenedicarbonylchloride
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 |
5-nitrobenzene-1,3-dicarboxylic acid
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 |
5-nitrobenzene-1,3-dicarbonitrile
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 |
5-methoxyisophthalonitrile
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; |
5-Hydroxyisophthalic acid
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 |
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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