7-Chloroemodin

Base Information

• Chemical Name: 7-Chloroemodin
• CAS No.: 18521-72-7
• Molecular Formula: C15H9ClO5
• Molecular Weight: 304.682
• UNII: 85C8LBB1GL
• DSSTox Substance ID: DTXSID60331928
• Nikkaji Number: J156.639C
• Wikidata: Q27105594
• Metabolomics Workbench ID: 27918
• ChEMBL ID: CHEMBL4093300
• Mol file: 18521-72-7.mol

Synonyms:7-Chloroemodin;2-Chloroemodin;18521-72-7;UNII-85C8LBB1GL;85C8LBB1GL;2-Chloro-1,3,8-trihydroxy-6-methylanthraquinone;2-chloro-1,3,8-trihydroxy-6-methylanthracene-9,10-dione;CHEMBL4093300;9,10-Anthracenedione, 2-chloro-1,3,8-trihydroxy-6-methyl-;CHEBI:2256;SCHEMBL4743858;DTXSID60331928;BDBM50234016;LMPK13040004;BS-1145;Anthraquinone, 2-chloro-1,3,8-trihydroxy-6-methyl-;Q27105594

Chemical Property of 7-Chloroemodin

Chemical Property:

• Vapor Pressure: 6.45E-12mmHg at 25°C
• Boiling Point: 531.6°Cat760mmHg
• Flash Point: 275.3°C
• Density: 1.668g/cm³
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 304.0138511
• Heavy Atom Count: 21
• Complexity: 467

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O

Technology Process of 7-Chloroemodin

There total 4 articles about 7-Chloroemodin 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: 76.0%

1,6,8-trihydroxy-3-methyl-9,10-anthraquinone (518-82-1) → 1,3,8-Trihydroxy-2-chlor-6-methylanthrachinon (18521-72-7)

Guidance literature:

1,6,8-trihydroxy-3-methyl-9,10-anthraquinone; With zirconium(IV) chloride; In 1,4-dioxane; at 70 ℃; for 1.16667h; Inert atmosphere;

With N-chloro-succinimide; In 1,4-dioxane; at 70 ℃; for 4.08333h; regioselective reaction; Inert atmosphere;

DOI:10.1016/j.ejmech.2016.12.018

Reference yield: 30.0%

1,6,8-trihydroxy-3-methyl-9,10-anthraquinone (518-82-1) → 1,3,8-Trihydroxy-2-chlor-6-methylanthrachinon (18521-72-7) + 1,3-dichloro-2,4,5-trihydroxy-7-methylanthracene-9,10-dione (19697-87-1) + 1-chloro-2,4,5-trihydroxy-7-methyl-anthracene-9,10-dione

Guidance literature:

With potassium dihydrogenphosphate; potassium chloride; dihydrogen peroxide; fungal chloroperoxidase (EC 1.11.1.10); In water; N,N-dimethyl-formamide; at 25 ℃; for 68h; pH=3.4;

DOI:10.1016/S0031-9422(96)00384-6

Reference yield: 24.0%

1,6,8-trihydroxy-3-methyl-9,10-anthraquinone (518-82-1) → 1,3,8-Trihydroxy-2-chlor-6-methylanthrachinon (18521-72-7) + 1,3-dichloro-2,4,5-trihydroxy-7-methylanthracene-9,10-dione (19697-87-1)

Guidance literature:

With N-chloro-succinimide; In N,N-dimethyl-formamide; for 24h;

DOI:10.1016/0031-9422(95)00407-X

upstream raw materials:

1,6,8-trihydroxy-3-methyl-9,10-anthraquinone