1,4-DIMETHYLANTHRAQUINONE

The 9,10-Anthracenedione,1,4-dimethyl-, with the CAS registry number 1519-36-4, is also known as 1,4-Dimethylanthraquinone. This chemical's molecular formula is C₁₆H₁₂O₂ and molecular weight is 236.27. What's more, its systematic name is 1,4-Dimethylanthracene-9,10-dione. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry storeroom. What's more, it should be protected from incompatible materials and strong oxidants. Besides, this product is irritating to eyes, respiratory system and skin. When using it, you need avoid contact with skin and eyes.

Physical properties of 9,10-Anthracenedione,1,4-dimethyl- are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.3; (4)ACD/LogD (pH 7.4): 4.3; (5)ACD/BCF (pH 5.5): 1099.96; (6)ACD/BCF (pH 7.4): 1099.96; (7)ACD/KOC (pH 5.5): 5231.38; (8)ACD/KOC (pH 7.4): 5231.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 68.31 cm³; (15)Molar Volume: 191.6 cm³; (16)Polarizability: 27.08×10^-24 cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.233 g/cm³; (19)Flash Point: 157.4 °C; (20)Enthalpy of Vaporization: 67.5 kJ/mol; (21)Boiling Point: 421 °C at 760 mmHg; (22)Vapour Pressure: 2.69E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-(2,5-dimethyl-benzoyl)-benzoic acid at the temperature of 83 °C. This reaction will need reagent CF₃SO₃H and solvent CH₂Cl₂ with the reaction time of 46 hours. The yield is about 89%.

Uses of 9,10-Anthracenedione,1,4-dimethyl-: it can be used to produce 9,10-dioxo-9,10-dihydro-anthracene-1,4-dicarboxylic acid at the temperature of 185-190 °C. It will need reagent HNO₃, and the reaction time of 2 hours, the yield is about 80%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C2C(=C(C=C1)C)C(=O)C3=CC=CC=C3C2=O
(2)InChI: InChI=1S/C16H12O2/c1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h3-8H,1-2H3
(3)InChIKey: DVFAVJDEPNXAME-UHFFFAOYSA-N