4-Methylbenzyl cyanide

Base Information

• Chemical Name: 4-Methylbenzyl cyanide
• CAS No.: 2947-61-7
• Molecular Formula: C9H9N
• Molecular Weight: 131.177
• Hs Code.: 29269095
• European Community (EC) Number: 220-963-2
• UNII: 5LWN3C33SM
• DSSTox Substance ID: DTXSID90183674
• Nikkaji Number: J148.040E
• Wikidata: Q72488105
• Mol file: 2947-61-7.mol

Synonyms:4-Methylbenzyl cyanide;2947-61-7;4-Methylphenylacetonitrile;p-Tolylacetonitrile;2-(4-methylphenyl)acetonitrile;p-Methylbenzyl cyanide;Benzeneacetonitrile, 4-methyl-;4-Methylbenzylcyanide;4-Methylbenzeneacetonitrile;2-p-tolylacetonitrile;(4-methylphenyl)acetonitrile;p-Xylyl cyanide;p-tolyl-acetonitrile;Acetonitrile, p-tolyl-;p-Methylphenylacetonitrile;5LWN3C33SM;EINECS 220-963-2;2-(p-tolyl)acetonitrile;a-Cyano-p-xylene;4-Tolylacetonitrile;p-tolyl acetonitrile;4-Methyl benzylcyanide;2-(p-tolyl)-acetonitrile;UNII-5LWN3C33SM;4-Methylphenyl-acetonitrile;SCHEMBL247479;4-Methylbenzyl cyanide, 98%;RNHKXHKUKJXLAU-UHFFFAOYSA-;DTXSID90183674;MFCD00001922;STL164352;AKOS000162057;CS-W020586;GS-3076;AC-16937;A5496;AM20061229;FT-0634575;X0047;EN300-39119;J-017537;J-515777;F0001-0913;Z285131444

Chemical Property of 4-Methylbenzyl cyanide

Chemical Property:

• Appearance/Colour: Clear colorless to faintly yellow liquid
• Vapor Pressure: 0.0338mmHg at 25°C
• Melting Point: 18 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)
• Boiling Point: 242.5 °C at 760 mmHg
• Flash Point: 106.1 °C
• PSA: 23.79000
• Density: 0.994 g/cm³
• LogP: 2.06108
• Storage Temp.: Store below +30°C.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 131.073499291
• Heavy Atom Count: 10
• Complexity: 134

Purity/Quality:

99% ^*data from raw suppliers

4-Methylbenzyl cyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39-36/37-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Methylbenzyl cyanide

There total 47 articles about 4-Methylbenzyl 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: 95.0%

3-(p-Tolyl)-2-hydroxyiminopropionic acid (133712-82-0) → (4-methylphenyl)acetonitrile (2947-61-7)

Guidance literature:

With 1,1'-oxalyldiimidazole; In benzene; 1.) r.t., 15 min, 2.) 68-70 deg C, 1 h;

DOI:10.1248/cpb.39.187

Reference yield: 95.0%

2-[(Z)-Hydroxyimino]-3-p-tolyl-propionic acid (139109-49-2) → (4-methylphenyl)acetonitrile (2947-61-7)

Guidance literature:

With 1,1'-carbonyldiimidazole; In benzene; 1.) r.t., 15 min, 2.) 68-70 deg C, 1 h;

DOI:10.1248/cpb.39.3030

Reference yield: 93.0%

C22H18N2O4 → (4-methylphenyl)acetonitrile (2947-61-7) + biphenyl-4-carboxylic acid (92-92-2)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; Heating;

DOI:10.1016/0040-4039(96)01779-0

upstream raw materials:

potassium cyanide

4-Methylbenzyl bromide

sodium cyanide

4-Methylbenzyl chloride

Downstream raw materials:

3c-(5-methyl-[2]thienyl)-2-p-tolyl-acrylonitrile

(Z)-2-(4-methylphenyl)-3-(2-chlorophenyl)acrylonitrile

γ-Cyano-γ-(p-tolyl)pimelonitrile

ethyl 3-cyano-3-(4-methylphenyl)-2-oxopropanoate

Refernces

• 1、 Hu, Dandan,Liu, Jiayue,Ren, Hongjun,Song, Jinyu,Zhang, Jun-Qi,Zhu, Guorong. "Rapid and Simple Access to α-(Hetero)arylacetonitriles from Gem-Difluoroalkenes". supporting information. p. 786 - 790. Retrieved 2022/01/28.
• 2、 Dong, Yanan,Li, Yuehui,Yang, Peiju,Zhao, Shizhen. "Reductive cyanation of organic chlorides using CO2 and NH3 via Triphos–Ni(I) species". . . Retrieved 2020/08/19.