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12227-78-0

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Basic Information
CAS No.: 12227-78-0
Name: FOOD RED NO 3 ALUMINUM LAKE
Molecular Structure:
Molecular Structure of 12227-78-0 (FOOD RED NO 3 ALUMINUM LAKE)
Formula: C60H18Al2I12O15
Molecular Weight: 2555.5926
Synonyms: 11150Dispersed Pink;Acid Red 51:1;Ariabel Rose 300504;C.I. 45430:1;C.I. Food Red 14:1;C.I. Pigment Red 172;Certolake Erythrosine;Food Red 14:1;Food Red No. 3 aluminum lake;Japan Food Red No. 3 aluminum lake;JapanRed 3 Aluminum Lake;Pigment Red 172;
EINECS: 235-440-4
Density: 2.024[at 20℃]
Boiling Point: 625.6 °C at 760 mmHg
Flash Point: 332.1 °C
Solubility: 3.27ng/L at 25℃
PSA: 244.95000
LogP: 21.55680
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Specification

The Erythrosine Lake, with the CAS registry number 12227-78-0 and EINECS registry number 235-440-4, has the systematic name of aluminum 1',3',6',8'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diolate (2:3). And the molecular formula of the chemical is C60H18Al2I12O15.

The characteristics of Erythrosine Lake are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 15; (3)Rotatable Bond Count 0; (4)Exact Mass 2554.881263; (5)MonoIsotopic Mass 2554.881263; (6)Topological Polar Surface Area 245; (7)Heavy Atom Count 89; (8)Formal Charge 0; (9)Complexity 645; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 5. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Al+3].[Al+3].Ic4c([O-])c(I)cc5Oc1cc(I)c([O-])c(I)c1C3(OC(=O)c2ccccc23)c45.Ic4c([O-])c(I)cc5Oc1cc(I)c([O-])c(I)c1C3(OC(=O)c2ccccc23)c45.Ic5c4c(Oc1cc(I)c([O-])c(I)c1C34OC(=O)c2c3cccc2)cc(I)c5[O-]
(2)InChI: InChI=1/3C20H8I4O5.2Al/c3*21-9-5-11-13(15(23)17(9)25)20(8-4-2-1-3-7(8)19(27)29-20)14-12(28-11)6-10(22)18(26)16(14)24;;/h3*1-6,25-26H;;/q;;;2*+3/p-6
(3)InChIKey: VKPZSICYIGQEAN-CYFPFDDLAP