6,7,8,9-Tetrahydro-6-(hydroxymethylene)-5H-benzocyclohepten-5-one

Base Information

• Chemical Name: 6,7,8,9-Tetrahydro-6-(hydroxymethylene)-5H-benzocyclohepten-5-one
• CAS No.: 40685-11-8
• Molecular Formula: C12H12O2
• Molecular Weight: 188.2225
• Wikidata: Q76150366
• Mol file: 40685-11-8.mol

Synonyms:BRN 2049683;2-Hydroxymethylenebenzosuber-1-one;6,7,8,9-Tetrahydro-6-(hydroxymethylene)-5H-benzocyclohepten-5-one;40685-11-8;5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-6-(hydroxymethylene)-;LS-33911

Chemical Property of 6,7,8,9-Tetrahydro-6-(hydroxymethylene)-5H-benzocyclohepten-5-one

Chemical Property:

• Vapor Pressure: 1.69E-05mmHg at 25°C
• Boiling Point: 350°C at 760 mmHg
• Flash Point: 149.1°C
• Density: 1.265g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 188.083729621
• Heavy Atom Count: 14
• Complexity: 255

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=CC=CC=C2C(=O)C(=CO)C1
• Isomeric SMILES: C1CC2=CC=CC=C2C(=O)/C(=C\O)/C1

Technology Process of 6,7,8,9-Tetrahydro-6-(hydroxymethylene)-5H-benzocyclohepten-5-one

There total 2 articles about 6,7,8,9-Tetrahydro-6-(hydroxymethylene)-5H-benzocyclohepten-5-one 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: 54.0%

1-Benzosuberone (826-73-3) + formic acid ethyl ester (109-94-4) → 6,7,8,9-tetrahydro-6-hydroxymethylene-5H-benzocyclohepten-5-one (40685-11-8)

Guidance literature:

With sodium hydride; In benzene; 1) 0 deg C, 15 min, 2) 25 deg C, 2 h;

Reference yield:

1-Benzosuberone (826-73-3) + formic acid ethyl ester (109-94-4) → 6-[1-Hydroxy-meth-(Z)-ylidene]-6,7,8,9-tetrahydro-benzocyclohepten-5-one (40685-11-8)

Guidance literature:

With sodium methylate; In pyridine; for 18h; Ambient temperature;

DOI:10.1021/jm00133a025

Reference yield: 87.0%

4-phenyl-1-piperazine (92-54-6) + 6,7,8,9-tetrahydro-6-hydroxymethylene-5H-benzocyclohepten-5-one (40685-11-8) → 6-[1-(4-Phenyl-piperazin-1-yl)-meth-(E)-ylidene]-6,7,8,9-tetrahydro-benzocyclohepten-5-one (135274-47-4)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; for 4h; Heating;

upstream raw materials:

1-Benzosuberone

formic acid ethyl ester

Downstream raw materials:

6-[1-(4-Phenyl-piperazin-1-yl)-meth-(E)-ylidene]-6,7,8,9-tetrahydro-benzocyclohepten-5-one

6-[1-(Benzyl-methyl-amino)-meth-(E)-ylidene]-6,7,8,9-tetrahydro-benzocyclohepten-5-one

6-[1-Dibenzylamino-meth-(E)-ylidene]-6,7,8,9-tetrahydro-benzocyclohepten-5-one

2-[4-methylphenylhydrazono]-1-benzosuberone

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