Product Name

  • Name

    cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate

  • EINECS 603-791-6
  • CAS No. 134071-44-6
  • Article Data8
  • CAS DataBase
  • Density 1.444 g/cm3
  • Solubility
  • Melting Point 120-122 °C
  • Formula C21H20Cl2N2O5S
  • Boiling Point 665.674 °C at 760 mmHg
  • Molecular Weight 483.372
  • Flash Point 356.387 °C
  • Transport Information
  • Appearance Off-white solid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 134071-44-6 (cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate)
  • Hazard Symbols
  • 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)-;
  • PSA 88.03000
  • LogP 5.25300

cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate 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

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