Bencianol

Base Information

• Chemical Name: Bencianol
• CAS No.: 85443-48-7
• Molecular Formula: C28H22 O6
• Molecular Weight: 454.479
• European Community (EC) Number: 287-240-1
• UNII: C4A4TVM56F
• DSSTox Substance ID: DTXSID60234667
• Nikkaji Number: J32.850B
• Wikidata: Q27275176
• NCI Thesaurus Code: C73228
• ChEMBL ID: CHEMBL2106469
• Mol file: 85443-48-7.mol

Synonyms:3',4'-((diphenylmethylene)dioxy)-3,5,7-flavantriol;bencianol;ZY 15051;ZY-15051

Chemical Property of Bencianol

Chemical Property:

• Vapor Pressure: 7.21E-20mmHg at 25°C
• Boiling Point: 687.9°C at 760 mmHg
• Flash Point: 369.8°C
• PSA: 88.38000
• Density: 1.405g/cm³
• LogP: 4.80740
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 454.14163842
• Heavy Atom Count: 34
• Complexity: 670

Purity/Quality:

98%min ^*data from raw suppliers

BENCIANOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C=C3)OC(O4)(C5=CC=CC=C5)C6=CC=CC=C6)O
• Isomeric SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C=C3)OC(O4)(C5=CC=CC=C5)C6=CC=CC=C6)O

Technology Process of Bencianol

There total 1 articles about Bencianol 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: 33.0%

Dichlorodiphenylmethane (2051-90-3) + catechin (154-23-4) → (2R,3S)-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)chroman-3,5,7-triol (85443-48-7)

Guidance literature:

With potassium carbonate; In acetonitrile; at 20 ℃; for 23h;

Reference yield: 94.0%

dimethyl sulfate (77-78-1) + (2R,3S)-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)chroman-3,5,7-triol (85443-48-7) → (2R,3S)-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)-5,7-dimethoxychroman-3-ol (300346-49-0)

Guidance literature:

With potassium carbonate; In acetone; Heating;

DOI:10.1016/S0040-4039(00)00944-8

Reference yield: 90.0%

acetic anhydride (108-24-7) + (2R,3S)-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)chroman-3,5,7-triol (85443-48-7) → acetic acid 3,5-diacetoxy-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)chroman-7-yl ester (89329-08-8)

Guidance literature:

With pyridine; at 20 ℃; for 10h;

DOI:10.1039/b107340k

upstream raw materials:

Dichlorodiphenylmethane

catechin

Downstream raw materials:

(2R,3S)-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)-5,7-dimethoxychroman-3-ol

(2R,3S)-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)-5-methoxychroman-3,7-diol

(2R,3S)-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)-7-methoxychroman-3,5-diol

acetic acid 3,5-diacetoxy-2-(2,2-diphenylbenzo[1,3]dioxol-5-yl)chroman-7-yl ester