4,7-Dimethoxyindan-1-one (52428-09-8)

The 4,7-Dimethoxyindan-1-one, with the cas registry number 52428-09-8, has the IUPAC name of 4,7-dimethoxy-2,3-dihydroinden-1-one.

The characteristics of this chemical are as follows: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.15; (6)ACD/BCF (pH 7.4): 50.15; (7)ACD/KOC (pH 5.5): 573.72; (8)ACD/KOC (pH 7.4): 573.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 51.91 cm³; (15)Molar Volume: 163 cm³; (16)Polarizability: 20.58 ×10^-24 cm³; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.179 g/cm³; (19)Flash Point: 158.3 °C; (20)Enthalpy of Vaporization: 59.75 kJ/mol; (21)Boiling Point: 352.6 °C at 760 mmHg; (22)Vapour Pressure: 3.79E-05 mmHg at 25°C; (23)Exact Mass: 192.078644; (24)MonoIsotopic Mass: 192.078644; (25)Topological Polar Surface Area: 35.5; (26)Heavy Atom Count: 14; (27)Formal Charge: 0; (28)Complexity: 227.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC1=C2CCC(=O)C2=C(C=C1)OC
(2)InChI: InChI=1S/C11H12O3/c1-13-9-5-6-10(14-2)11-7(9)3-4-8(11)12/h5-6H,3-4H2,1-2H3
(3)InChIKey: MSGQVFMAKBIPNF-UHFFFAOYSA-N