3-Methylbenzoyl cyanide

Base Information

• Chemical Name: 3-Methylbenzoyl cyanide
• CAS No.: 5955-74-8
• Molecular Formula: C9H7NO
• Molecular Weight: 145.161
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90348887
• Wikidata: Q82123861
• Mol file: 5955-74-8.mol

Synonyms:3-methylbenzoyl cyanide;5955-74-8;Oxo-m-tolyl-acetonitrile;m-Toluoyl cyanide;3-Methylbenzoylcyanide;(3-methylphenyl)(oxo)acetonitrile;SCHEMBL6932732;DTXSID90348887;BCP06462;AB1508;MFCD06658475;AKOS006293384;SB37851;benzeneacetonitrile, 3-methyl-alpha-oxo-;CS-0317493;FT-0690394;A832366;Gemisch 3-Methyl benzoyl chloride + 3-Methylbenzoyl cyanide

Chemical Property of 3-Methylbenzoyl cyanide

Chemical Property:

• Melting Point: 30 °C
• Boiling Point: 133 °C(Press: 40 Torr)
• PSA: 40.86000
• Density: 1.111±0.06 g/cm3(Predicted)
• LogP: 1.70128
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 145.052763847
• Heavy Atom Count: 11
• Complexity: 201

Purity/Quality:

99% ^*data from raw suppliers

3-Methylbenzoylcyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C(=O)C#N

Technology Process of 3-Methylbenzoyl cyanide

There total 13 articles about 3-Methylbenzoyl cyanide 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: 93.0%

→ m-toluoyl cyanide (5955-74-8)

Guidance literature:

Reference yield: 91.0%

trimethylsilyl cyanide (7677-24-9) + 3-Methylbenzoyl chloride (1711-06-4) → m-toluoyl cyanide (5955-74-8)

Guidance literature:

tin(IV) chloride; In dichloromethane; for 2h; Ambient temperature;

DOI:10.1055/s-1983-30453

Reference yield: 80.0%

3-Methylbenzoyl chloride (1711-06-4) → m-toluoyl cyanide (5955-74-8)

Guidance literature:

With PEG-400; potassium iodide; silver(I) iodide; In N,N-dimethyl-formamide; at 20 ℃; for 10h;

DOI:10.1055/s-2006-950407

upstream raw materials:

copper(I) cyanide

3-Methylbenzoyl chloride

trimethylsilyl cyanide

potassium cyanide

Downstream raw materials:

m-Tolyl-glyoxylsaeure-thionamid

3-Methyl-benzoic acid cyano-m-tolyl-methyl ester

(R)-2-Amino-1-m-tolyl-ethanol

3-amino-4-(m-tolyl)-1,2,5-oxadiazole