Name: 5,7-DIMETHOXY-INDAN-1-ONE
SKU: 880-87-5

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Basic Information

Molecular Structure:
CAS No.:	880-87-5
Name:	5,7-DIMETHOXY-INDAN-1-ONE
Article Data:	1

Formula:	C₁₁H₁₂ O₃
Molecular Weight:	192.21118
Synonyms:	1-Indanone,5,7-dimethoxy- (7CI,8CI);5,7-Dimethoxyindan-1-one;
Density:	1.179
Melting Point:	99-100 °C
Boiling Point:	352.6 ºC at 760 mmHg
Flash Point:	158.3 ºC
PSA:	35.53000
LogP:	1.83270

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Specification

The 1H-Inden-1-one,2,3-dihydro-5,7-dimethoxy-, with the cas registry number 880-87-5, has the IUPAC name of 5,7-dimethoxy-2,3-dihydroinden-1-one. This chemical has the formular of C₁₁H₁₂O₃, with eleven carton, twelve hydrogen and three oxygen.

The characteristics of this chemical are as follows: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.27; (6)ACD/BCF (pH 7.4): 31.27; (7)ACD/KOC (pH 5.5): 409.07; (8)ACD/KOC (pH 7.4): 409.07; (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^-24cm³; (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=CC(=C2C(=C1)CCC2=O)OC
(2)InChI: InChI=1S/C11H12O3/c1-13-8-5-7-3-4-9(12)11(7)10(6-8)14-2/h5-6H,3-4H2,1-2H3
(3)InChIKey: ZLTCXTRHEQUDGV-UHFFFAOYSA-N