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548472-47-5

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Basic Information
CAS No.: 548472-47-5
Name: 2-Isopropoxy-4-methoxybenzonitrile
Article Data: 3
Molecular Structure:
Molecular Structure of 548472-47-5 (2-Isopropoxy-4-methoxybenzonitrile)
Formula: C11H13NO2
Molecular Weight: 191.23
Synonyms: 2-Isopropoxy-4-methoxybenzonitrile;
Density: 1.072 g/cm3
Boiling Point: 324.913 °C at 760 mmHg
Flash Point: 125.152 °C
PSA: 42.25000
LogP: 2.35408
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Specification

The 2-Isopropoxy-4-methoxybenzonitrile, with the CAS registry number 548472-47-5, is also known as Benzonitrile, 4-methoxy-2-(1-methylethoxy)-. This chemical's molecular formula is C11H13NO2 and molecular weight is 191.23. Its systematic name is called 4-methoxy-2-(propan-2-yloxy)benzonitrile.

Physical properties of 2-Isopropoxy-4-methoxybenzonitrile: (1)ACD/LogP: 3.28; (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): 85; (6)ACD/BCF (pH 7.4): 85; (7)ACD/KOC (pH 5.5): 838; (8)ACD/KOC (pH 7.4): 838; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.509; (13)Molar Refractivity: 53.288 cm3; (14)Molar Volume: 178.407 cm3; (15)Surface Tension: 39.888 dyne/cm; (16)Density: 1.072 g/cm3; (17)Flash Point: 125.152 °C; (18)Enthalpy of Vaporization: 56.698 kJ/mol; (19)Boiling Point: 324.913 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)Oc1cc(ccc1C#N)OC
(2)InChI: InChI=1/C11H13NO2/c1-8(2)14-11-6-10(13-3)5-4-9(11)7-12/h4-6,8H,1-3H3
(3)InChIKey: OFPIIINJIJFELA-UHFFFAOYAC