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35106-21-9

Basic Information
CAS No.: 35106-21-9
Name: Thymolphthalein monophosphate magnesium salt
Molecular Structure:
Molecular Structure of 35106-21-9 (Thymolphthalein monophosphate magnesium salt)
Formula: C28H29MgO7P
Molecular Weight: 532.80
Synonyms: Thymolphthaleinphosphate magnesium salt;magnesium 4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenyl phosphate;Magnesium 4-[1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl phosphate;1(3H)-Isobenzofuranone, 3-(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-3-(2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl)-, magnesium salt;
EINECS: 252-366-8
Boiling Point: 667.1 °C at 760 mmHg
Flash Point: 357.3 °C
PSA: 251.86000
LogP: 13.25560
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Specification

The Thymolphthalein monophosphate magnesium salt, with the CAS registry number 35106-21-9 and EINECS registry number 252-366-8, has the systematic name of magnesium [4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] phosphate. It should be stored at -20°C. And the molecular formula of the chemical is C28H29MgO7P.

Physical properties about Thymolphthalein monophosphate magnesium salt are: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1.01; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 112.1 Å2; (13)Flash Point: 357.3 °C; (14)Enthalpy of Vaporization: 103.03 kJ/mol; (15)Boiling Point: 667.1 °C at 760 mmHg; (16)Vapour Pressure: 1.05E-18 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Mg+2].[O-]P([O-])(=O)Oc1c(cc(c(c1)C)C3(OC(=O)c2ccccc23)c4cc(c(O)cc4C)C(C)C)C(C)C;
(2)InChI: InChI=1/C28H31O7P.Mg/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;/h7-16,29H,1-6H3,(H2,31,32,33);/q;+2/p-2;
(3)InChIKey: KECMCOBQXBUHIH-NUQVWONBAG;