4-Isoxazolemethanol,3-(2,6-dichlorophenyl)-5-(1-methylethyl)- (278597-30-1)

The [3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl]methanol, with CAS registry number 278597-30-1, has the systematic name of [3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methanol. And its IUPAC name is the same one. Besides this, it is also called 4-isoxazolemethanol, 3-(2,6-dichlorophenyl)-5-(1-methylethyl)-. And the chemical formula of this chemical is C₁₃H₁₃Cl₂NO_2.

Physical properties of [3-(2,6-Dichlorophenyl)-5-isopropylisoxazol-4-yl]methanol: (1)ACD/LogP: 4.52; (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): 80; (6)ACD/BCF (pH 7.4): 80; (7)ACD/KOC (pH 5.5): 801; (8)ACD/KOC (pH 7.4): 801; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.26 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 71.662 cm³; (15)Molar Volume: 218.527 cm³; (16)Polarizability: 28.409×10^-24cm³; (17)Surface Tension: 45.991 dyne/cm; (18)Enthalpy of Vaporization: 69.669 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(c(Cl)ccc1)c2noc(c2CO)C(C)C
(2)InChI: InChI=1/C13H13Cl2NO2/c1-7(2)13-8(6-17)12(16-18-13)11-9(14)4-3-5-10(11)15/h3-5,7,17H,6H2,1-2H3
(3)InChIKey: QKFSDLYZZTWMQG-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C13H13Cl2NO2/c1-7(2)13-8(6-17)12(16-18-13)11-9(14)4-3-5-10(11)15/h3-5,7,17H,6H2,1-2H3
(5)Std. InChIKey: QKFSDLYZZTWMQG-UHFFFAOYSA-N