2-Methylbenzoylacetonitrile

Base Information

• Chemical Name: 2-Methylbenzoylacetonitrile
• CAS No.: 35276-81-4
• Molecular Formula: C10H9 N O
• Molecular Weight: 159.188
• Hs Code.: 2926909090
• European Community (EC) Number: 817-027-6
• DSSTox Substance ID: DTXSID50366401
• Nikkaji Number: J1.747.078G
• Wikidata: Q82151601
• Mol file: 35276-81-4.mol

Synonyms:35276-81-4;2-METHYLBENZOYLACETONITRILE;3-Oxo-3-(o-tolyl)propanenitrile;3-(2-methylphenyl)-3-oxopropanenitrile;MFCD02260802;2-Methyl-Benzoylacetonitrile;3-oxo-3-o-tolylpropanenitrile;SCHEMBL741169;DTXSID50366401;HMS1718L12;beta-Oxo-2-methylbenzenepropanenitrile;AKOS000206400;SB36789;BS-25166;A6196;CS-0163760;FT-0604220;EN300-07908;C78157

Chemical Property of 2-Methylbenzoylacetonitrile

Chemical Property:

• Vapor Pressure: 0.000583mmHg at 25°C
• Melting Point: 81-82 °C
• Boiling Point: 310.9°Cat760mmHg
• PKA: 7.73±0.10(Predicted)
• Flash Point: 141.8°C
• PSA: 40.86000
• Density: 1.081g/cm³
• LogP: 2.09138
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.068413911
• Heavy Atom Count: 12
• Complexity: 213

Purity/Quality:

97% ^*data from raw suppliers

2-Methylbenzoylacetonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1C(=O)CC#N

Technology Process of 2-Methylbenzoylacetonitrile

There total 15 articles about 2-Methylbenzoylacetonitrile 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: 72.0%

ortho-methylphenyl iodide (615-37-2) + 2-trimethylsilylacetonitrile (18293-53-3) + carbon monoxide (201230-82-2) → 3-oxo-3-(o-tolyl)propanenitrile (35276-81-4)

Guidance literature:

With zinc(II) fluoride; (2-methylallyl)palladium-chloride dimer; copper(ll) bromide; In N,N-dimethyl-formamide; at 80 ℃; for 12h; under 7600.51 Torr;

DOI:10.1021/ol300035u

Reference yield: 66.0%

2-methylbenzoyl cyanide (5955-73-7) + cyanomethyl bromide (590-17-0) → 3-oxo-3-(o-tolyl)propanenitrile (35276-81-4)

Guidance literature:

With indium; In tetrahydrofuran; at 20 ℃; for 12h; sonication;

DOI:10.1016/S0040-4039(02)00925-5

Reference yield: 64.0%

trimethyl[1-(2-methylphenyl)vinyloxy]silane (59790-53-3) + 1-cyano-3,3-dimethyl-3-(1H)-1,2-benziodoxole → 3-oxo-3-(o-tolyl)propanenitrile (35276-81-4)

Guidance literature:

With tris(pentafluorophenyl)borate; In acetonitrile; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1021/acs.orglett.7b02313

upstream raw materials:

2-methylbenzoyl cyanide

cyanomethyl bromide

sodium cyanide

2-bromo-1-o-tolylethanone

Downstream raw materials:

Dithiophosphoric acid O-((E)-2-cyano-1-o-tolyl-vinyl) ester O'-ethyl ester S-propyl ester

2-amino-3-(2-methylbenzoyl)thiophene

1-[2-amino-3-(2-methyl-benzoyl)-4,7-dihydro-5H-thieno[2,3-c]pyridin-6-yl]-ethanone

1-methyl-5-o-tolyl-1,3-dihydro-thieno[2,3-e][1,4]diazepin-2-one

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