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| CAS No.: | 161718-81-6 |
|---|---|
| Name: | 4-(2-Methylpropoxy)-1,3-benzenedicarbonitrile |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C12H12N2O |
| Molecular Weight: | 200.24 |
| Synonyms: | 4-Isobutoxybenzene-1,3-dicarbonitrile;4-Isobutyloxy-1,3-benzenedicarbonitrile; |
| EINECS: | 213-210-4 |
| Density: | 1.098 g/cm3 |
| Melting Point: | 128-132 °C |
| Boiling Point: | 345.478 °C at 760 mmHg |
| Flash Point: | 140.646 °C |
| PSA: | 56.81000 |
| LogP: | 2.46476 |
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- 34133-58-9
4-hydroxy-isophthalonitrile
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| With potassium carbonate; potassium iodide In N,N-dimethyl-formamide for 6h; Inert atmosphere; | 88.1% |
- 208665-95-6
3-bromo-4-isobutoxybenzonitrile
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| With sodium carbonate; palladium diacetate In N,N-dimethyl-formamide at 140 - 145℃; for 18h; |
| Conditions | Yield |
|---|---|
| Stage #1: 4-nitrobenzonitrile With potassium cyanide In dimethyl sulfoxide at 100℃; for 1h; Heating; Stage #2: Isobutyl bromide With potassium carbonate at 80℃; for 2h; |
| Conditions | Yield |
|---|---|
| With potassium carbonate; potassium iodide In dimethyl sulfoxide at 70 - 75℃; for 16h; Product distribution / selectivity; |
- 615-58-7
2,4-dibromophenol
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: palladium diacetate / dimethyl sulfoxide / 4 h / 40 - 45 °C 2: potassium carbonate; potassium iodide / dimethyl sulfoxide / 16 h / 70 - 75 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium carbonate / palladium diacetate / N,N-dimethyl-formamide / 18 h / 140 - 145 °C 2: potassium carbonate; potassium iodide / dimethyl sulfoxide / 16 h / 70 - 75 °C View Scheme |
- 767-00-0
4-cyanophenol
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: N-Bromosuccinimide; trifluorormethanesulfonic acid / acetonitrile / -15 - 30 °C 2: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 12 h / 70 - 75 °C 3: sodium carbonate / palladium diacetate / N,N-dimethyl-formamide / 18 h / 140 - 145 °C View Scheme |
- 2315-86-8
3-bromo-4-hydroxybenzonitrile
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 12 h / 70 - 75 °C 2: sodium carbonate / palladium diacetate / N,N-dimethyl-formamide / 18 h / 140 - 145 °C View Scheme |
- 90-02-8
salicylaldehyde
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: hydrogenchloride / water / 1 h / 20 °C 1.2: 8 h 2.1: acetic acid; hexamethylenetetramine / water / 1 h / Reflux 3.1: hydroxylamine hydrochloride; sodium formate; formic acid / 1-methyl-pyrrolidin-2-one / 6 h / Reflux 4.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 6 h / Inert atmosphere View Scheme |
- 3328-70-9
5-formyl-2-hydroxybenzaldehyde
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; sodium formate; formic acid / 1-methyl-pyrrolidin-2-one / 6 h / Reflux 2: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 6 h / Inert atmosphere View Scheme |
- 23731-06-8
5-(chloromethyl)salicylaldehyde
- 161718-81-6
4-isobutoxyisophthalonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: acetic acid; hexamethylenetetramine / water / 1 h / Reflux 2: hydroxylamine hydrochloride; sodium formate; formic acid / 1-methyl-pyrrolidin-2-one / 6 h / Reflux 3: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 6 h / Inert atmosphere View Scheme |
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Specification
The 4-Isobutyloxy-1,3-benzenedicarbonitrile, with the CAS registry number 161718-81-6, is also known as 4-(2-Methylpropoxy)-1,3-benzenedicarbonitrile and 4-Isobutoxyisophthalonitrile. This chemical's molecular formula is C12H12N2O and molecular weight is 200.24. What's more, its systematic name is called 4-(2-Methylpropoxy)benzene-1,3-dicarbonitrile.
Physical properties about 4-Isobutyloxy-1,3-benzenedicarbonitrile are: (1) ACD/LogP: 2.79; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3; (4) ACD/LogD (pH 7.4): 3; (5) ACD/BCF (pH 5.5): 72; (6) ACD/BCF (pH 7.4): 72; (7) ACD/KOC (pH 5.5): 745; (8) ACD/KOC (pH 7.4): 745; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 56.81 Å2; (13) Index of Refraction: 1.528; (14) Molar Refractivity: 56.122 cm3; (15) Molar Volume: 182.322 cm3; (16) Surface Tension: 47.034 dyne/cm; (17) Density: 1.098 g/cm3; (18) Flash Point: 140.646 °C; (19) Enthalpy of Vaporization: 58.955 kJ/mol; (20) Boiling Point: 345.478 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C; (22) Melting Point: 128-132 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(OCC(C)C)c(C#N)c1
(2) InChI: InChI=1/C12H12N2O/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,9H,8H2,1-2H3
(3) InChIKey: CTQZRQNRVCZKOE-UHFFFAOYAQ