2,3-Heptanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-, (2S,3R)-

Base Information

Chemical Name:2,3-Heptanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-, (2S,3R)-
CAS No.:107680-26-2
Molecular Formula:C₁₆H₂₂ClN₃O₂
Molecular Weight:323.823
Hs Code.:
DSSTox Substance ID:DTXSID90148203
Wikidata:Q83013686
Mol file:107680-26-2.mol

Synonyms:107680-26-2;2,3-Heptanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-, (2S,3R)-;(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol;DTXSID90148203

Suppliers and Price of 2,3-Heptanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-, (2S,3R)-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 2,3-Heptanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-, (2S,3R)-

Chemical Property:

Vapor Pressure:6.28E-12mmHg at 25°C
Boiling Point:526.8°Cat760mmHg
Flash Point:272.4°C
Density:1.21g/cm³
XLogP3:2.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:7
Exact Mass:323.1400546
Heavy Atom Count:22
Complexity:352

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCC(CN1C=NC=N1)(C(C)(C2=CC=C(C=C2)Cl)O)O
Isomeric SMILES:CCCC[C@@](CN1C=NC=N1)([C@](C)(C2=CC=C(C=C2)Cl)O)O

Technology Process of 2,3-Heptanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-, (2S,3R)-

There total 4 articles about 2,3-Heptanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-, (2S,3R)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 49.0%

: 75-16-1
methylmagnesium bromide

: 94147-62-3
1-(4-Chloro-phenyl)-2-hydroxy-2-[1,2,4]triazol-1-ylmethyl-hexan-1-one

: 107680-26-2
(2R,3S)-2-(4-Chloro-phenyl)-3-[1,2,4]triazol-1-ylmethyl-heptane-2,3-diol

: 107680-27-3
(2R,3R)-2-(4-Chloro-phenyl)-3-[1,2,4]triazol-1-ylmethyl-heptane-2,3-diol

Guidance literature:: In tetrahydrofuran; diethyl ether; for 1h; Ambient temperature;
DOI:10.1021/jm00389a016

Reference yield:

: 7295-50-3
1-(4-chlorophenyl)hexan-1-one

: 107680-26-2
(2R,3S)-2-(4-Chloro-phenyl)-3-[1,2,4]triazol-1-ylmethyl-heptane-2,3-diol

Guidance literature:: Multi-step reaction with 4 steps

1: acetic anhydride / 0.25 h / Ambient temperature

2: 10percent aq. NaOH, 30percent aq. H₂O₂ / acetone / 0.5 h / Ambient temperature

3: 1.) NaH / 1.) DMF, RT, 5 min, 2.) DMF, 50 deg C, 17 h

4: 49 percent / tetrahydrofuran; diethyl ether / 1 h / Ambient temperature

With sodium hydroxide; dihydrogen peroxide; sodium hydride; In tetrahydrofuran; diethyl ether; acetic anhydride; acetone;
DOI:10.1021/jm00389a016

Reference yield:

: 1-(4-Chloro-phenyl)-2-methylene-hexan-1-one

: 107680-26-2
(2R,3S)-2-(4-Chloro-phenyl)-3-[1,2,4]triazol-1-ylmethyl-heptane-2,3-diol

Guidance literature:: Multi-step reaction with 3 steps

1: 10percent aq. NaOH, 30percent aq. H₂O₂ / acetone / 0.5 h / Ambient temperature

2: 1.) NaH / 1.) DMF, RT, 5 min, 2.) DMF, 50 deg C, 17 h

3: 49 percent / tetrahydrofuran; diethyl ether / 1 h / Ambient temperature

With sodium hydroxide; dihydrogen peroxide; sodium hydride; In tetrahydrofuran; diethyl ether; acetone;
DOI:10.1021/jm00389a016