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94465-66-4

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Basic Information
CAS No.: 94465-66-4
Name: Phenolphthalein diphosphate calcium salt
Molecular Structure:
Molecular Structure of 94465-66-4 (Phenolphthalein diphosphate calcium salt)
Formula: C20H12Ca2O10P2
Molecular Weight: 475.2604
Synonyms: Phenolphthalein diphosphate calcium salt;dicalcium isobenzofuran-3,3-diylbis(p-phenylene) bis(phosphate);4,4'-(1-Oxo-3H-isobenzofuran-3,3-diyl)bisphenol bis(phosphoric acid calcium) salt;
EINECS: 305-350-0
Boiling Point: 749.8 ºC at 760 mmHg
Flash Point: 407.3 ºC
Safety: 22-24/25
PSA: 190.76000
LogP: 4.84470
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Specification

The Phenolphthalein diphosphate calcium salt, with the cas number 94465-66-4, is also called 1(3H)-Isobenzofuranone,3,3-bis[4-(phosphonooxy)phenyl]-, calcium salt (1:2). The IUPAC name is dicalcium [4-[3-oxo-1-(4-phosphonatooxyphenyl)-2-benzofuran-1-yl]phenyl]phosphate. Its EINECS registry number is 305-350-0. The molecular formula is C20H12Ca2O10P2.

Properties Computed from Structure: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 10; (3)Rotatable Bond Count: 4; (4)Exact Mass: 553.915752; (5)MonoIsotopic Mass: 553.915752; (6)Topological Polar Surface Area: 171; (7)Heavy Atom Count: 34; (8)Formal Charge: 0; (9)Complexity: 708; (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: 3

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[Ca+2].[O-]P([O-])(=O)Oc1ccc(cc1)C3(OC(=O)c2ccccc23)c4ccc(OP([O-])([O-])=O)cc4
(2)InChI: InChI=1/C20H16O10P2.2Ca/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27;;/h1-12H,(H2,22,23,24)(H2,25,26,27);;/q;2*+2/p-4
(3)InChIKey: GXVXXIGRDFWXEP-XBHQNQODAT