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Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylicacid, 3',6'-bis(acetyloxy)-3-oxo- (3348-03-6)

Identification
Name:Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylicacid, 3',6'-bis(acetyloxy)-3-oxo-
Synonyms:Spiro[phthalan-1,9'-xanthene]-6-carboxylicacid, 3',6'-dihydroxy-3-oxo-, diacetate (8CI);Terephthalic acid,(3,6,9-trihydroxyxanthen-9-yl)-, g-lactone, diacetate (7CI);6-Carboxyfluorescein diacetate;
CAS:3348-03-6
Molecular Formula: C25H16O9
Molecular Weight: 460.39
InChI: InChI=1/C25H16O9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)25(18)20-9-14(23(28)29)3-6-17(20)24(30)34-25/h3-11H,1-2H3,(H,28,29)
Molecular Structure: (C25H16O9) Spiro[phthalan-1,9'-xanthene]-6-carboxylicacid, 3',6'-dihydroxy-3-oxo-, diacetate (8CI);Terephthalic...
Properties
Flash Point: 245.1°C
Boiling Point: 701.6°Cat760mmHg
Density:1.57g/cm3
Refractive index:1.701
Specification:

This chemical is called 6-Carboxyfluoresceine diacetate, and its IUPAC name is 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid. With the molecular formula of C25H16O9, its molecular weight is 460.39. In addition, the CAS registry number of this chemical is 3348-03-6. However, this chemical should be stored in the sealed container which should be kept cool and dry, and the storage temperature of this chemical is 2-8°C.

Other characteristics of the 6-Carboxyfluoresceine diacetate can be summarised as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): -0.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.09; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 114.43 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 113.43 cm3; (15)Molar Volume: 292.8 cm3; (16)Polarizability: 44.97×10-24cm3; (17)Surface Tension: 80.5 dyne/cm; (18)Density: 1.57 g/cm3; (19)Flash Point: 245.1 °C; (20)Enthalpy of Vaporization: 107.83 kJ/mol; (21)Boiling Point: 701.6 °C at 760 mmHg; (22)Vapour Pressure: 1.17E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(Oc5ccc4c(Oc1cc(OC(=O)C)ccc1C34OC(=O)c2c3cc(C(=O)O)cc2)c5)C
(2)InChI: InChI=1/C25H16O9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)25(18)20-9-14(23(28)29)3-6-17(20)24(30)34-25/h3-11H,1-2H3,(H,28,29)
(3)InChIKey: QMOGCCYGOPYYNT-UHFFFAOYAO 

Flash Point: 245.1°C
Storage Temperature: 2-8°C
Safety Data
 

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