3-Iodo-4-isopropoxybenzoic acid (856167-47-0)

The 3-Iodo-4-isopropoxybenzoic acid, with cas registry number 856167-47-0, has the systematic name of benzoic acid, 3-iodo-4-(1-methylethoxy)-. And its IUPAC name is 3-iodo-4-propan-2-yloxybenzoic acid. Besides this, it is also called benzoic acid, 3-iodo-4-(1-methylethoxy)-.

Physical properties about this chemical are: (1)ACD/LogP: 4.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 1.34; (5)ACD/BCF (pH 5.5): 51.75; (6)ACD/BCF (pH 7.4): 1.29; (7)ACD/KOC (pH 5.5): 264.08; (8)ACD/KOC (pH 7.4): 6.59; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 61.99 cm³; (15)Molar Volume: 181.4 cm³; (16)Polarizability: 24.57×10^-24cm³; (17)Surface Tension: 48.4 dyne/cm; (18)Enthalpy of Vaporization: 65.38 kJ/mol; (19)Vapour Pressure: 3.27E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CC(C)Oc1ccc(cc1I)C(=O)O
(2)InChI: InChI=1/C10H11IO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
(3)InChIKey: HHYAIENIWGJTJX-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C10H11IO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,1-2H3,(H,12,13)
(5)Std. InChIKey: HHYAIENIWGJTJX-UHFFFAOYSA-N