4-(Chloromethyl)-6,7-dihydroxy-2-benzopyrone

Base Information

• Chemical Name: 4-(Chloromethyl)-6,7-dihydroxy-2-benzopyrone
• CAS No.: 85029-91-0
• Molecular Formula: C10H7 Cl O4
• Molecular Weight: 226.616
• Hs Code.: 2932209090
• European Community (EC) Number: 285-114-0
• DSSTox Substance ID: DTXSID00234080
• Nikkaji Number: J309.594K
• Wikidata: Q83115790
• ChEMBL ID: CHEMBL4787755
• Mol file: 85029-91-0.mol

Synonyms:85029-91-0;4-(chloromethyl)-6,7-dihydroxy-2H-chromen-2-one;4-(Chloromethyl)-6,7-dihydroxy-2-benzopyrone;4-(chloromethyl)-6,7-dihydroxychromen-2-one;4-Chloromethyl-6,7-dihydroxy-chromen-2-one;CHEMBL4787755;EINECS 285-114-0;4-(Chloromethyl)-6,7-dihydroxy-2H-1-benzopyran-2-one;SCHEMBL8702627;DTXSID00234080;BBL030189;BDBM50555079;STK801785;AKOS000116504;VS-09666;CS-0220211;EN300-06067;J-515156;Z56919138;F3139-2682

Chemical Property of 4-(Chloromethyl)-6,7-dihydroxy-2-benzopyrone

Chemical Property:

• Vapor Pressure: 5.41E-10mmHg at 25°C
• Boiling Point: 484°C at 760 mmHg
• Flash Point: 246.5°C
• PSA: 70.67000
• Density: 1.569g/cm³
• LogP: 1.94300
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.0032864
• Heavy Atom Count: 15
• Complexity: 302

Purity/Quality:

99% ^*data from raw suppliers

4-(Chloromethyl)-6,7-dihydroxy-2H-chromen-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C2=CC(=C(C=C2OC1=O)O)O)CCl

Technology Process of 4-(Chloromethyl)-6,7-dihydroxy-2-benzopyrone

There total 3 articles about 4-(Chloromethyl)-6,7-dihydroxy-2-benzopyrone 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: 78.0%

ethyl (2-chloroaceto)acetate (638-07-3) + 1,2,4-triacetoxybenzene (613-03-6) → 4-(chloromethyl)-5,7-dihydroxy-2H-chromen-2-one (85029-91-0)

Guidance literature:

With perchloric acid; at 20 ℃;

DOI:10.1039/c5ra06070b

Reference yield: 61.0%

ethyl (2-chloroaceto)acetate (638-07-3) + 1,2,4-Trihydroxybenzene (533-73-3) → 4-(chloromethyl)-5,7-dihydroxy-2H-chromen-2-one (85029-91-0)

Guidance literature:

With sulfuric acid; at 0 ℃; for 1h;

DOI:10.24820/ark.5550190.p010.982

Reference yield:

→ 4-(chloromethyl)-5,7-dihydroxy-2H-chromen-2-one (85029-91-0)

Guidance literature:

1,2,4-Triacetoxy-benzol, 4-Chlor-acetessigsaeure-ethylester, 75percent H2SO4;

upstream raw materials:

ethyl (2-chloroaceto)acetate

1,2,4-Trihydroxybenzene

1,2,4-triacetoxybenzene

Downstream raw materials:

4-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-6,7-dihydroxy-2H-chromen-2-one

4,4'-(ethane-1,2-diylbis(phenylazanediyl))bis(methylene)bis(6,7-dihydroxy-2H-chromen-2-one)

6,7-dihydroxy-4-hydroxymethyl-2H-chromen-2-one