3-Acetoxydibenz[a,h]anthracene

The Benzo[k]benz[a]anthracen-3-ol,3-acetate with CAS registry number of 72378-87-1 is also known as 3-Acetoxydibenz[a,h]anthracene. The systematic name is Benzo[k]tetraphen-3-yl acetate. It belongs to product categories of Detergents; Mutagenesis Research Chemicals. In addition, the formula is C₂₄H₁₆O₂ and the molecular weight is 336.38.

Physical properties about Benzo[k]benz[a]anthracen-3-ol,3-acetate are: (1)ACD/LogP: 6.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.48; (4)ACD/LogD (pH 7.4): 6.48; (5)ACD/BCF (pH 5.5): 49353.38; (6)ACD/BCF (pH 7.4): 49353.38; (7)ACD/KOC (pH 5.5): 79626.7; (8)ACD/KOC (pH 7.4): 79626.7; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.764; (12)Molar Refractivity: 108.96 cm³; (13)Molar Volume: 263.5 cm³; (14)Surface Tension: 57 dyne/cm; (15)Density: 1.276 g/cm³; (16)Flash Point: 170.5 °C; (17)Enthalpy of Vaporization: 86.96 kJ/mol; (18)Boiling Point: 581.5 °C at 760 mmHg; (19)Vapour Pressure: 1.63E-13 mmHg at 25 °C.

Preparation of Benzo[k]benz[a]anthracen-3-ol,3-acetate: it is prepared by reaction of 3-acetoxy-1,2-dihydrodibenz[a,h]anthracene. The reaction needs reagent 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and solvent benzene with other condition of heating for 1.5 hours. The yield is about 74%.

Uses of Benzo[k]benz[a]anthracen-3-ol,3-acetate: it is used to produce 3-hydroxydibenz[a,h]anthracene. The reaction occurs with reagent n-butyllithium and solvent diethyl ether with other condition of heating for 1 hour. The yield is about 98%.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(Oc5cc2c(c1cc4c(cc1cc2)c3ccccc3cc4)cc5)C
2. InChI: InChI=1/C24H16O2/c1-15(25)26-20-10-11-22-17(12-20)8-9-19-13-23-18(14-24(19)22)7-6-16-4-2-3-5-21(16)23/h2-14H,1H3
3. InChIKey: YMQDQOSGAXDBMK-UHFFFAOYAJ
4. Std. InChI: InChI=1S/C24H16O2/c1-15(25)26-20-10-11-22-17(12-20)8-9-19-13-23-18(14-24(19)22)7-6-16-4-2-3-5-21(16)23/h2-14H,1H3
5. Std. InChIKey: YMQDQOSGAXDBMK-UHFFFAOYSA-N