4-(2-Cyanopropan-2-yl)benzoic acid

Base Information

• Chemical Name: 4-(2-Cyanopropan-2-yl)benzoic acid
• CAS No.: 129488-74-0
• Molecular Formula: C₁₁H₁₁NO₂
• Molecular Weight: 189.214
• European Community (EC) Number: 808-396-4
• DSSTox Substance ID: DTXSID301286836
• Mol file: 129488-74-0.mol

Synonyms:129488-74-0;4-(2-Cyanopropan-2-yl)benzoic acid;4-(1-cyano-1-methylethyl)benzoic acid;4-(2-Cyano-2-propyl)benzoic Acid;4-(2-cyanopropan-2-yl) benzoic acid;MFCD12761251;Benzoic acid, 4-(1-cyano-1-methylethyl)-;SCHEMBL104864;MAVFXLXXHAMJTB-UHFFFAOYSA-N;DTXSID301286836;4-(2-Cyanopropan-2-yl)benzoicacid;AC3673;AKOS015940649;CS-12372;SY048025;CS-0097683;EN300-192157;4-(2-cyanopropan-2-yl)benzoic acid, AldrichCPR;Z1255366114

Chemical Property of 4-(2-Cyanopropan-2-yl)benzoic acid

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 189.078978594
• Heavy Atom Count: 14
• Complexity: 266

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-(2-Cyanopropan-2-yl)benzoic acid

There total 5 articles about 4-(2-Cyanopropan-2-yl)benzoic acid 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%

ethyl 4-(1-cyano-1-methyl-ethyl)benzoate (1309580-85-5) → 4-(1-cyano-1-methylethyl)benzoic acid (129488-74-0)

Guidance literature:

With lithium hydroxide monohydrate; water; In tetrahydrofuran; ethanol; at 0 - 20 ℃; for 12h;

Reference yield: 89.0%

methyl 4-(1-cyano-1-methylethyl)-benzoate (129488-73-9) → 4-(1-cyano-1-methylethyl)benzoic acid (129488-74-0)

Guidance literature:

methyl 4-(1-cyano-1-methylethyl)-benzoate; With lithium hydroxide monohydrate; water; In tetrahydrofuran; methanol; at 20 ℃; for 18h;

With hydrogenchloride; water; pH=2;

Reference yield: 83.0%

methyl 4-(cyanomethyl)benzoate (76469-88-0) + methyl iodide (74-88-4) → 4-(1-cyano-1-methylethyl)benzoic acid (129488-74-0)

Guidance literature:

methyl 4-(cyanomethyl)benzoate; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 0.5h;

methyl iodide; In tetrahydrofuran; at 0 - 25 ℃; for 12h;

With hydrogenchloride; In water;

upstream raw materials:

2-methyl-2-(4-methylphenyl)propionitrile

methyl 4-(1-cyano-1-methylethyl)-benzoate

2-(4-bromophenyl)-2-methylpropanenitrile

ethyl 4-(1-cyano-1-methyl-ethyl)benzoate

Downstream raw materials:

C₂₄H₂₉BN₂O₃

N'-(7-bromoquinoxalin-2-yl)-4-(2-cyanopropan-2-yl)benzohydrazide

2-(4-(8-(6-amino-5-(trifluoromethyl)pyridin-3-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl)-2-methylpropanenitrile

2-(4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl) phenyl)-2-methylpropanenitrile