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cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-p-toluenesulfonate structure

cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-p-toluenesulfonate

 
1. Names and Identifiers
1.1 Name
cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-p-toluenesulfonate
1.2 Synonyms
((2S,4S)-2-((1H-1,2,4-Triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-meth; ((2S,4S)-2-((1H-1,2,4-Triazol-1-yl)Methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)Methyl 4-Methylbenzenesulfonate; (2R,4R) cis-(2,4-Dichlorophenyl)-2-(1,2,4-triazole-1-yl-methyl)-1,3-dioxolane-4yl-methyl-p-tolysulfonate; 1-[4-[(2RS,4SR)-2-(2,4-dichlorophenyl)-2-[1H-1,2,4-triazol-1-yl)methyl]-1,3-di- oxolan-4-yl]methoxy] tosylate; benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3h)-benzoxazolylidene)-1-propeny; cis-(±)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-methylbenzenesulfonate; cis-(∴)-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-methylbenzenesulfonate; CIS-TRITOSYLATE;
1.3 CAS No.
113770-65-3
1.4 CID
22947738
1.5 EINECS
601-280-2
1.6 Molecular Formula
C20H19Cl2N3O5S
1.7 Inchi
InChI=1S/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
1.8 InChkey
USLNGHIZGCHFQQ-OXJNMPFZSA-N
1.9 Canonical Smiles
CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
1.10 Isomers Smiles
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CO[C@@](O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
2. Properties
2.1 pKa
2.94±0.12(Predicted)
2.2 StorageTemp
Sealed in dry,2-8°C
3. Safety and Handling
3.1 Specification

The cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-p-toluenesulfonate ,with the CAS register number 113770-65-3, has other names as cis-(±)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-methylbenzenesulfonate , cis-(∴)-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-methylbenzenesulfonate , cis-[2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-p-toluenesulfonate;CIS-TRITOSYLATE . It has the systematic name of benzenesulfonic acid,2-[[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methyl-,ion(1-) .

Properties of this kind of chemical are as below: (1)ACD/BCF (pH 5.5):  1  ; (2)ACD/BCF (pH 7.4):  1  ; (3)ACD/KOC (pH 5.5):  1  ; (4)ACD/KOC (pH 7.4):  1  ; (5)#H bond acceptors:  8  ; (6)#H bond donors:  1  ; (7)#Freely Rotating Bonds:  6  ; (8)Polar Surface Area:  114.75   ; (9)Index of Refraction:  1.671  ; (10)Molar Refractivity:  117.52 cm ; (11)Molar Volume:  314.1 cm ; (12)Polarizability:  46.58 ×10-24cm ; (13)Surface Tension:  59.1 dyne/cm  ; (14)Density:  1.54 g/cm3. It belongs to the product categories of pharmaceutical intermediates.

In addition, you could convert the following data into molecular structure:
SMILES: Cc1ccc(c(c1)CC2COC(O2)(Cn3cncn3)c4ccc(cc4Cl)Cl)S(=O)(=O)[O-]
InChI: InChI=1/C20H19Cl2N3O5S/c1-13-2-5-19(31(26,27)28)14(6-13)7-16-9-29-20(30-16,10-25-12-23-11-24-25)17-4-3-15(21)8-18(17)22/h2-6,8,11-12,16H,7,9-10H2,1H3,(H,26,27,28)/p-1
InChIKey: UHDXGMKHRAIXID-REWHXWOFAM

As to its market information, there are many suppliers around the world, such as ratiochem GmbH , Zhejiang Huafang Pharmaceutical Co., Ltd. and SinovaChem Co., Ltd .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computed Properties
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7. Realated Product Infomation
 
 
 
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