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1,3-Dioxolane-4-Methanol, 2- (2,4-dichlorophenyl) -2- (1H-1,2,4-Triazol-1-ylmethmethyl) -, 4- (4-Methylbenzenesulfonat), (2R, 4R)
1. Namen und Bezeichner
- 1.1 Produktname
- 1,3-Dioxolane-4-Methanol, 2- (2,4-dichlorophenyl) -2- (1H-1,2,4-Triazol-1-ylmethmethyl) -, 4- (4-Methylbenzenesulfonat), (2R, 4R)
- 1.2 Synonyme
- ((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 Summenformel
- C20H18Cl2N3O5S-
- 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 InchiKey
- USLNGHIZGCHFQQ-OXJNMPFZSA-N
- 1.9 Kanonisch SMILES
- CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
- 1.10 Isomere 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. Eigenschaften
- 2.1 pKa
- 2.94±0.12(Predicted)
3. SDB-Informationen
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
4. Computerchemische Daten
- Molecular Weight：484.36g/mol
- Molecular Formula：C20H19Cl2N3O5S
- Compound Is Canonicalized：True
- XLogP3-AA：483.0422473
- Monoisotopic Mass：483.0422473
- Complexity：703
- Rotatable Bond Count：7
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：7
- Topological Polar Surface Area：101
- Heavy Atom Count：：31
- Defined Atom Stereocenter Count：2
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceB7OABGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB0AAAHgYIAAAADBbh2CY3GYYIFAKiAiBDJHBSAEswhYAdyBgICoibLiKBuxmnMAAtwAMeqAeQwKAOFAAAAACBAAAoAAAAAQIAAAAAAAAAAA==
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Tel:
Update Time:2017/12/14
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Update Time:2014/09/14
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Tel:
Update Time:2016/12/28
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Tel:
Update Time:2019/02/24
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Tel:
Update Time:2019/11/25
6. Realisierte Produktinformationen
DE
![Cis-[2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl-4-methylbenzenesulphonate](https://img1.guidechem.com/chem/e/dict/22/113770-65-3.jpg)
