1-(5-Chloro-2,4-dihydroxyphenyl)ethanone

Base Information

• Chemical Name: 1-(5-Chloro-2,4-dihydroxyphenyl)ethanone
• CAS No.: 90110-32-0
• Molecular Formula: C8H7ClO3
• Molecular Weight: 186.595
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID40589460
• Wikidata: Q82482841
• Mol file: 90110-32-0.mol

Synonyms:1-(5-Chloro-2,4-dihydroxyphenyl)ethanone;90110-32-0;5'-CHLORO-2',4'-DIHYDROXYACETOPHENONE;1-(5-CHLORO-2,4-DIHYDROXYPHENYL)ETHAN-1-ONE;1-(5-chloro-2,4-dihydroxy-phenyl)-ethanone;SCHEMBL1578295;DTXSID40589460;CVJQCEUAIVQCDK-UHFFFAOYSA-N;MFCD03412057;AKOS000296238;AT18320;MB02763;DB-121042;1-(5-chloro-2,4-dihydroxy-phenyl)ethanone;CS-0144568;1-(5-chloro-2,4-dihydroxy-phenyl) ethanone;A860902;1-(5-CHLORO-2,4-DIHYDROXYPHENYL)-ETHANONE;5'-Chloro-2',4'-dihydroxyacetophenone, AldrichCPR;A1-06975

Chemical Property of 1-(5-Chloro-2,4-dihydroxyphenyl)ethanone

Chemical Property:

• Melting Point: 175-177oC
• PSA: 57.53000
• LogP: 1.95380
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 186.0083718
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

97% ^*data from raw suppliers

1-(5-Chloro-2,4-dihydroxy-phenyl)-ethanone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 36/37/38-43-36-22
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC(=C(C=C1O)O)Cl

Technology Process of 1-(5-Chloro-2,4-dihydroxyphenyl)ethanone

There total 9 articles about 1-(5-Chloro-2,4-dihydroxyphenyl)ethanone 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: 98.0%

2,4-diacetylphloroglucinol (2161-86-6) + 4-Chlororesorcinol (95-88-5) → 1-(5-chloro-2,4-dihydroxyphenyl)ethan-1-one (90110-32-0)

Guidance literature:

With acyltransferase from bacterium Pseudomonas sp.YGJ₃; In aq. phosphate buffer; dimethyl sulfoxide; at 35 ℃; for 18h; pH=7.5; regioselective reaction; Enzymatic reaction;

DOI:10.1002/anie.201703270

Reference yield: 95.0%

Isopropenyl acetate (108-22-5) + 4-Chlororesorcinol (95-88-5) → 1-(5-chloro-2,4-dihydroxyphenyl)ethan-1-one (90110-32-0)

Guidance literature:

With 1H-imidazole; acyltransferase from bacterium Pseudomonas sp.YGJ₃; In aq. phosphate buffer; at 35 ℃; for 24h; pH=8.3; regioselective reaction; Catalytic behavior; Enzymatic reaction;

DOI:10.1002/anie.201703270

Reference yield: 85.0%

4-Chlororesorcinol (95-88-5) + acetic acid (64-19-7,77671-22-8) → 1-(5-chloro-2,4-dihydroxyphenyl)ethan-1-one (90110-32-0)

Guidance literature:

With boron trifluoride diethyl etherate; at 90 ℃; for 3.5h; Inert atmosphere;

DOI:10.1016/j.ejmech.2014.09.065

upstream raw materials:

4-Chlororesorcinol

acetic acid

2',4'-dihydroxy-4-acetophenone

N-Acetylimidazole

Downstream raw materials:

1-[2,4-bis(benzyloxy)-5-chlorophenyl]ethan-1-one

3-(2,4-bis-benzyloxy-5-chlorophenyl)-1H-pyrazole

3-(2,4-bis-benzyloxy-5-chlorophenyl)-4-bromo-1H-pyrazole

C₁₃H₁₅ClO₃