Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

4-Isobutyloxy-1,3-benzenedicarbonitrile
Related Products

Hot Products

Basic Information Post buying leads Suppliers Cas Database
Name

4-Isobutyloxy-1,3-benzenedicarbonitrile

 EINECS 213-210-4
CAS No. 161718-81-6 Density 1.098 g/cm3
PSA 56.81000 LogP 2.46476
Solubility N/A Melting Point 128-132 °C
Formula C12H12N2O Boiling Point 345.478 °C at 760 mmHg
Molecular Weight 200.24 Flash Point 140.646 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 161718-81-6 (4-(2-Methylpropoxy)-1,3-benzenedicarbonitrile) Hazard Symbols N/A
Synonyms

4-Isobutoxybenzene-1,3-dicarbonitrile;4-Isobutyloxy-1,3-benzenedicarbonitrile;

Article Data 7

4-Isobutyloxy-1,3-benzenedicarbonitrile Synthetic route

34133-58-9

4-hydroxy-isophthalonitrile

isobutyl halide

isobutyl halide

161718-81-6

4-isobutoxyisophthalonitrile

Conditions
ConditionsYield
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide for 6h; Inert atmosphere;88.1%
208665-95-6

3-bromo-4-isobutoxybenzonitrile

potassium ferrocyanide

161718-81-6

4-isobutoxyisophthalonitrile

Conditions
ConditionsYield
With sodium carbonate; palladium diacetate In N,N-dimethyl-formamide at 140 - 145℃; for 18h;
78-77-3

Isobutyl bromide

619-72-7

4-nitrobenzonitrile

161718-81-6

4-isobutoxyisophthalonitrile

Conditions
ConditionsYield
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;
78-77-3

Isobutyl bromide

34133-58-9

4-hydroxy-isophthalonitrile

161718-81-6

4-isobutoxyisophthalonitrile

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

4-Isobutyloxy-1,3-benzenedicarbonitrile 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

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 161718-81-6