cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-ylmethyl methanesulfonate supplier

Name
CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOLE-1-YL)METHYL-4-(METHANE SULFONYLOXY)METHYL-1,3-DIOXALANE
EINECS 262-768-5
CAS No. 61397-61-3
Article Data3
CAS DataBase
Density 1.52g/cm³
Solubility
Melting Point 92-94 °C
Formula C₁₅H₁₆Cl₂N₂O₅S
Boiling Point 624.1 °C at 760 mmHg
Molecular Weight 407.274
Flash Point 331.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, methanesulfonate (ester),(2R,4R)-rel- (9CI);1,3-Dioxolane-4-methanol,2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, methanesulfonate (ester),cis-;
PSA 88.03000
LogP 3.51530

cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-ylmethyl methanesulfonate Specification

The cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-ylmethyl methanesulfonate, with CAS registry number 61397-61-3, belongs to the following product category: Pharmaceutical Intermediates. Its systematic name and its IUPAC name are the same, which is [(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate. What's more, its EINECS is 262-768-5.

Physical properties of cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-ylmethyl methanesulfonate: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 1.8; (6)ACD/BCF (pH 7.4): 32.29; (7)ACD/KOC (pH 5.5): 21.6; (8)ACD/KOC (pH 7.4): 388.21; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 88.03 Å²; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 94.5 cm³; (15)Molar Volume: 266.9 cm³; (16)Polarizability: 37.46×10^-24cm³; (17)Surface Tension: 54.9 dyne/cm; (18)Enthalpy of Vaporization: 89.05 kJ/mol; (19)Vapour Pressure: 8.03E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC[C@H]1O[C@@](OC1)(c2ccc(Cl)cc2Cl)Cn3ccnc3)C
(2)InChI: InChI=1/C15H16Cl2N2O5S/c1-25(20,21)23-8-12-7-22-15(24-12,9-19-5-4-18-10-19)13-3-2-11(16)6-14(13)17/h2-6,10,12H,7-9H2,1H3/t12-,15+/m0/s1
(3)InChIKey: RSLKNHRJTOZPGF-SWLSCSKDBC
(4)Std. InChI: InChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-8-12-7-22-15(24-12,9-19-5-4-18-10-19)13-3-2-11(16)6-14(13)17/h2-6,10,12H,7-9H2,1H3/t12-,15+/m0/s1
(5)Std. InChIKey: RSLKNHRJTOZPGF-SWLSCSKDSA-N

Product Name

CIS-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOLE-1-YL)METHYL-4-(METHANE SULFONYLOXY)METHYL-1,3-DIOXALANE

cis-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-ylmethyl methanesulfonate Specification

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