2-[[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate

Base Information

• Chemical Name: 2-[[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate
• CAS No.: 5676-62-0
• Molecular Formula: C9H7 Cl O2
• Molecular Weight: 182.606
• DSSTox Substance ID: DTXSID10409929

Synonyms:AC1NPNHH;DTXSID10409929

Chemical Property of 2-[[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate

Chemical Property:

• XLogP3: 7.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 541.0742161
• Heavy Atom Count: 36
• Complexity: 722

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=CC(=C1[O-])C=NNC(=O)CSC2=NNC(=[N+]2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl

Technology Process of 2-[[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate

There total 11 articles about 2-[[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate 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: 89.0%

ethyl (Z)-3-(4-chlorophenyl)acrylate (63757-30-2) → (Z)-3-(4-chlorophenyl)acrylic acid (5676-62-0,940-62-5)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 4h;

DOI:10.1016/j.phytochem.2013.08.013

Reference yield: 71.0%

methyl (Z)-3-(p-chlorophenyl)prop-2-enoate (20754-24-9) → (Z)-3-(4-chlorophenyl)acrylic acid (5676-62-0,940-62-5)

Guidance literature:

methyl (Z)-3-(p-chlorophenyl)prop-2-enoate; With sodium hydroxide; water; In ethanol; at 120 ℃; for 0.0833333h;

With hydrogenchloride; In water;

Reference yield: 51.0%

carbon monoxide (201230-82-2) + (Z)-1-bromo-2-(4-chlorophenyl)ethylene (66482-30-2,125428-11-7,66482-29-9) → (Z)-3-(4-chlorophenyl)acrylic acid (5676-62-0,940-62-5) + C16H12Cl2 (87212-85-9)

Guidance literature:

With sodium hydroxide; bis[1,2-bis(diphenylphosphino)ethane]palladium⁽⁰⁾; N-benzyl-N,N,N-triethylammonium chloride; In tert-Amyl alcohol; dichloromethane;

DOI:10.1016/S0040-4039(00)88070-3

upstream raw materials:

3-(4-chlorophenyl)prop-2-enoic acid

carbon monoxide

(Z)-1-bromo-2-(4-chlorophenyl)ethylene

(2RS,3SR)-2,3-dibromo-3-(4-chlorophenyl)propanoic acid

Downstream raw materials:

3,6-Dichlor-benzo--thiophen-2-carbonsaeurechlorid

acide p-chloro phenyl-3 exo bicyclo<2.2.1> heptene-5 carboxylique-2 exo

(1S,3S,6S,7R,9R)-9-(4-Chloro-phenyl)-2-iodo-4-oxa-tricyclo[4.2.1.0^3,7]nonan-5-one

p-chloro-phenyl-3 endo bicyclo<2.2.1> heptene-5 carboxylate endo-2 de methyle

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