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1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-(4-methylbenzenesulfonate), (2R,4R)-rel- (134071-44-6)

Identification
Name:1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-,4-(4-methylbenzenesulfonate), (2R,4R)-rel-
Synonyms:1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate(ester), (2R,4R)-rel- (9CI);1,3-dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), (4R)-;
CAS:134071-44-6
Molecular Formula: C21H20Cl2N2O5S
Molecular Weight: 483.36
InChI: InChI=1/C20H19Cl2N3O5S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22/h2-8,12-13,16H,9-11H2,1H3/t16-,20+/m0/s1
Molecular Structure: (C21H20Cl2N2O5S) 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonat...
Properties
Flash Point: 351.6°C
Boiling Point: 657.7°Cat760mmHg
Density:1.49g/cm3
Refractive index:1.65
Appearance:Off-white solid
Specification:

The cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate, with the CAS registry number 134071-44-6, is also known as 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), (4R)-. It belongs to the product category of Pharmaceutical Intermediates. This chemical's molecular formula is C21H20Cl2N2O5S and molecular weight is 483.36. Its IUPAC name and systematic name are the same which is called [(4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Physical properties of cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 4.19; (5)#H bond acceptors: 7; (6)#Freely Rotating Bonds: 7; (7)Polar Surface Area: 88.03 Å2; (8)Index of Refraction: 1.633; (9)Molar Refractivity: 119.61 cm3; (10)Molar Volume: 334.7 cm3; (11)Surface Tension: 53 dyne/cm; (12)Density: 1.44 g/cm3; (13)Flash Point: 356.4 °C; (14)Enthalpy of Vaporization: 94.34 kJ/mol; (15)Boiling Point: 665.7 °C at 760 mmHg; (16)Vapour Pressure: 7.63E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)S(=O)(=O)OCC2COC(O2)(Cn3ccnc3)c4ccc(cc4Cl)Cl
(2)InChI: InChI=1/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21?/m1/s1
(3)InChIKey: WAXNIYHZFWRPGS-OQHSHRKDBP

Flash Point: 351.6°C
Safety Data
 

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