7,8-Dihydro-6H-5-oxa-9-thia-benzocyclohepten-7-ol

Base Information

• Chemical Name: 7,8-Dihydro-6H-5-oxa-9-thia-benzocyclohepten-7-ol
• CAS No.: 85615-06-1
• Molecular Formula: C₉H₁₀O₂S
• Molecular Weight: 182.243
• DSSTox Substance ID: DTXSID80461559
• Mol file: 85615-06-1.mol

Synonyms:7,8-Dihydro-6H-5-oxa-9-thia-benzocyclohepten-7-ol;85615-06-1;3,4-dihydro-2H-1,5-benzoxathiepin-3-ol;3,4-Dihydro-2H-benzo[b][1,4]oxathiepin-3-ol;DTXSID80461559;AKOS006293379;CS-0459089;FT-0695697

Chemical Property of 7,8-Dihydro-6H-5-oxa-9-thia-benzocyclohepten-7-ol

Chemical Property:

• PSA: 54.76000
• LogP: 1.53200
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 182.04015073
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

7,8-DIHYDRO-6H-5-OXA-9-THIA-BENZOCYCLOHEPTEN-7-OL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CSC2=CC=CC=C2O1)O

Technology Process of 7,8-Dihydro-6H-5-oxa-9-thia-benzocyclohepten-7-ol

There total 9 articles about 7,8-Dihydro-6H-5-oxa-9-thia-benzocyclohepten-7-ol 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: 84.0%

3-<(2-hydroxyphenyl)thio>-1,2-epoxypropane → 3,4-dihydro-2H-1,5-benzoxathiepin-3-ol (85615-06-1)

Guidance literature:

With sodium hydroxide; for 8h; Heating;

Reference yield: 80.0%

ortho-mercaptophenol (1121-24-0) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 3,4-dihydro-2H-1,5-benzoxathiepin-3-ol (85615-06-1)

Guidance literature:

With sodium hydroxide; for 15h; Heating;

Reference yield: 60.0%

3,4-dihydro-2H-1,5-benzoxathiepin-3-one (112632-24-3) → 3,4-dihydro-2H-1,5-benzoxathiepin-3-ol (85615-06-1)

Guidance literature:

With sodium tetrahydroborate; In ethanol; for 2h; Ambient temperature;

DOI:10.1248/cpb.35.1919

upstream raw materials:

3,4-dihydro-2H-1,5-benzoxathiepin-3-one

ortho-mercaptophenol

epichlorohydrin

methyl 2-methoxycarbonylmethylthiophenoxyacetate

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