6-Methylisoindolin-1-one

Base Information

• Chemical Name: 6-Methylisoindolin-1-one
• CAS No.: 58083-55-9
• Molecular Formula: C9H9NO
• Molecular Weight: 147.17
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID90500403
• Wikidata: Q72492196
• Mol file: 58083-55-9.mol

Synonyms:6-methylisoindolin-1-one;58083-55-9;6-METHYL-2,3-DIHYDRO-ISOINDOL-1-ONE;6-METHYL-2,3-DIHYDroisoINDOL-1-ONE;6-methyl-1-isoindolinone;6-METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE;1H-Isoindol-1-one, 2,3-dihydro-6-methyl-;SCHEMBL149199;DTXSID90500403;HFFIGYBPDNKEMJ-UHFFFAOYSA-N;MFCD09056840;6-Methyl-1-isoindolinone, AldrichCPR;AKOS006330044;AB49680;AS-42974;AM20120494;CS-0312978;FT-0715965;J-518912

Chemical Property of 6-Methylisoindolin-1-one

Chemical Property:

• Melting Point: 211-213℃ (ethyl acetate )
• PSA: 32.59000
• Density: 1.155±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 1.24880
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 178

Purity/Quality:

99% ^*data from raw suppliers

6-Methylisoindolin-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(CNC2=O)C=C1

Technology Process of 6-Methylisoindolin-1-one

There total 10 articles about 6-Methylisoindolin-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: 100.0%

C13H17NO → 6-methylisoindolin-1-one (58083-55-9)

Guidance literature:

With trifluoroacetic acid; for 72h; Heating;

DOI:10.1016/j.tetlet.2007.09.142

Reference yield: 85.0%

carbon monoxide (201230-82-2) + para-methylbenzylamine (104-84-7) → 6-methylisoindolin-1-one (58083-55-9)

Guidance literature:

With copper (II) trifluoroacetate hydrate; 3-(trifluoromethyl)benzoic acid; palladium diacetate; In 1,2-dichloro-ethane; at 100 ℃; for 12h; under 760.051 Torr; Schlenk technique; Sealed tube;

DOI:10.1021/acs.orglett.8b00786

Reference yield: 82.0%

N-(4-methylbenzyl)picolinamide (795283-79-3) + diethylazodicarboxylate (1972-28-7,218603-74-8) → 6-methylisoindolin-1-one (58083-55-9)

Guidance literature:

With cobalt(II) diacetate tetrahydrate; silver carbonate; Trimethylacetic acid; In 2,2,2-trifluoroethanol; at 120 ℃; for 24h; regioselective reaction;

DOI:10.1002/adsc.201700780

upstream raw materials:

N-(hydroxymethyl)benzamide

m-Toluic acid

N-(4′-methylbenzyl)-2-methylpropan-2-amine

1,1-Dimethyl-3-(4-methyl-benzyl)-urea

Downstream raw materials:

C₁₉H₁₉NO₃