4-Cyano-2-methylbenzoic acid

Base Information

• Chemical Name: 4-Cyano-2-methylbenzoic acid
• CAS No.: 1975-53-7
• Molecular Formula: C9H7NO2
• Molecular Weight: 161.16
• Hs Code.: 2926909090
• European Community (EC) Number: 831-487-5
• DSSTox Substance ID: DTXSID00473694
• Nikkaji Number: J612.092J
• Wikidata: Q82303276
• Mol file: 1975-53-7.mol

Synonyms:4-Cyano-2-methylbenzoic acid;1975-53-7;Benzoic acid, 4-cyano-2-methyl-;MFCD14582960;4-cyano-2-methyl-benzoic Acid;4-Cyano-2-methylbenzoicacid;4-Cvano-2-methylbenzoic acid;SCHEMBL289026;DTXSID00473694;NIDKGLRXRBFGEN-UHFFFAOYSA-N;BAA97553;CL9050;AKOS022174264;AS-46185;SY146131;CS-0101366;EN300-115156;Z1255385069

Chemical Property of 4-Cyano-2-methylbenzoic acid

Chemical Property:

• Boiling Point: 354.7±30.0 °C(Predicted)
• PKA: 3.03±0.25(Predicted)
• PSA: 61.09000
• Density: 1.26±0.1 g/cm3(Predicted)
• LogP: 1.56488
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 161.047678466
• Heavy Atom Count: 12
• Complexity: 228

Purity/Quality:

97% ^*data from raw suppliers

4-Cyano-2-methylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Cyano-2-methylbenzoic acid

There total 9 articles about 4-Cyano-2-methylbenzoic 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: 100.0%

4-cyano-2-methylbenzoic acid methyl ester (103261-67-2) → 4-Cyano-2-methylbenzoic acid (1975-53-7)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2011.04.086

Reference yield: 82.0%

carbon dioxide (124-38-9,18923-20-1) + 4-bromo-3-methylbenzonirtile (41963-20-6) → 4-Cyano-2-methylbenzoic acid (1975-53-7)

Guidance literature:

4-bromo-3-methylbenzonirtile; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h;

carbon dioxide; In tetrahydrofuran; at 20 ℃;

Reference yield: 59.0%

→ 4-Cyano-2-methylbenzoic acid (1975-53-7)

Guidance literature:

upstream raw materials:

2-methyl-1,4-dicyanobenzene

carbon dioxide

4-bromo-3-methylbenzonirtile

4-cyano-2-methyl-benzoic acid ethyl ester

Downstream raw materials:

4-cyano-2-methylbenzoic acid methyl ester

4-carbamoyl-2-methylbenzoic acid

3-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraazabenzo[f]azulene-9-carbonyl)-benzonitrile

4-cyano-2-methylbenzoyl chloride