1-{4-[(Dimethylamino)methyl]phenyl}ethan-1-one

Base Information

• Chemical Name: 1-{4-[(Dimethylamino)methyl]phenyl}ethan-1-one
• CAS No.: 91245-82-8
• Molecular Formula: C11H15NO
• Molecular Weight: 177.246
• European Community (EC) Number: 847-261-4
• Mol file: 91245-82-8.mol

Synonyms:91245-82-8;1-{4-[(dimethylamino)methyl]phenyl}ethan-1-one;Ethanone, 1-[4-[(dimethylamino)methyl]phenyl]-;1-(4-Dimethylaminomethyl-phenyl)-ethanone;1-[4-[(dimethylamino)methyl]phenyl]ethanone;1-(4-[(DIMETHYLAMINO)METHYL]PHENYL)ETHAN-1-ONE;4-(N,N-Dimethylamino)methylacetophenone;SCHEMBL12734915;AMY27203;AKOS006302636;D86034;EN300-223337;Z1198272465

Chemical Property of 1-{4-[(Dimethylamino)methyl]phenyl}ethan-1-one

Chemical Property:

• PSA: 20.31000
• LogP: 1.95080
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 177.115364102
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

≥95% ^*data from raw suppliers

1-{4-[(dimethylamino)methyl]phenyl}ethan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(C=C1)CN(C)C

Technology Process of 1-{4-[(Dimethylamino)methyl]phenyl}ethan-1-one

There total 6 articles about 1-{4-[(Dimethylamino)methyl]phenyl}ethan-1-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: 74.0%

4-acetyl-N,N-dimethylbenzamide (1008119-09-2) → 1-[4-(dimethylaminomethyl)phenyl]ethanone (91245-82-8)

Guidance literature:

With triphenylborane; methylphenylsilane; In dichloromethane-d2; at 25 ℃; for 24h; chemoselective reaction; Inert atmosphere;

DOI:10.1002/anie.201605236

Reference yield: 60.0%

4-ethyl-N,N-dimethylbenzylamine → 1-[4-(dimethylaminomethyl)phenyl]ethanone (91245-82-8)

Guidance literature:

4-ethyl-N,N-dimethylbenzylamine; With trifluoroacetic acid; for 0.0833333h; Sealed tube;

With pyridine; 2-Picolinic acid; tert.-butylhydroperoxide; iron(III) chloride hexahydrate; In water; acetonitrile; at 20 ℃;

DOI:10.1021/acs.orglett.6b02003

Reference yield:

para-methylbenzonitrile (104-85-8) → 1-[4-(dimethylaminomethyl)phenyl]ethanone (91245-82-8)

Guidance literature:

Multi-step reaction with 3 steps

1: NBS, (PhCO)2O₂ / CCl₄

2: diethyl ether; benzene

3: (i) toluene, (ii) aq. HCl

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; diethyl ether; benzene;

DOI:10.1139/v62-233

upstream raw materials:

methyl magnesium iodide

4-cyano-N,N-dimethylbenzylamine

para-methylbenzonitrile

4-cyanobenzyl bromide

Downstream raw materials:

4--β-hydroxyimino-acetophenon

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