1,3-Benzenedicarbonitrile,4-(2-methylpropoxy)- (161718-81-6)

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