Rose Bengal lactone

The Rose Bengal lactone, with the CAS registry number 4159-77-7, is also known as 4,5,6,7-Tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one. It belongs to the product categories of Q-R; Stains and Dyes; Stains & Dyes, A to. Its EINECS registry number is 223-993-4. This chemical's molecular formula is C₂₀H₄Cl₄I₄O₅ and molecular weight is 973.67. Its IUPAC name is called 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Physical properties of Rose Bengal lactone: (1)ACD/LogP: 8.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.48; (4)ACD/LogD (pH 7.4): 4.81; (5)ACD/BCF (pH 5.5): 132680.33; (6)ACD/BCF (pH 7.4): 285.04; (7)ACD/KOC (pH 5.5): 65003.51; (8)ACD/KOC (pH 7.4): 139.65; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.955; (13)Molar Refractivity: 158.99 cm³; (14)Molar Volume: 327.8 cm³; (15)Surface Tension: 119.4 dyne/cm; (16)Density: 2.96 g/cm³; (17)Flash Point: 402.4 °C; (18)Enthalpy of Vaporization: 112 kJ/mol; (19)Boiling Point: 741.8 °C at 760 mmHg; (20)Vapour Pressure: 9.39E-23 mmHg at 25°C.

Preparation: this chemical can be prepared by disodium 3,4,5,6-tetrachloro-2-(2,4,5,7-tetraiodo-6-oξdo-3-oxoxanthen-9-yl)benzoate. This reaction will need reagent conc. HCl and solvent H₂O. The yield is about 80%.

Uses of Rose Bengal lactone: it can be used to produce Rose Bengal bis(tetrabutylammonium) salt. This reaction will need solvent H₂O, CH₂Cl₂. The yield is about 44%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C2C(=C(C(=C1I)O)I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)O)I
(2)InChI: InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
(3)InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N