CAS No.134071-44-6,cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	134071-44-6
Name:	cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate
Article Data:	8

Formula:	C₂₁H₂₀Cl₂N₂O₅S
Molecular Weight:	483.372
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)-;
EINECS:	603-791-6
Density:	1.444 g/cm³
Melting Point:	120-122 °C
Boiling Point:	665.674 °C at 760 mmHg
Flash Point:	356.387 °C
Appearance:	Off-white solid
PSA:	88.03000
LogP:	5.25300

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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