2-(3-Methylphenyl)isonicotinic acid

Base Information

• Chemical Name: 2-(3-Methylphenyl)isonicotinic acid
• CAS No.: 100004-94-2
• Molecular Formula: C13H11NO2
• Molecular Weight: 213.23194
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID90540647
• Wikidata: Q82416715
• Mol file: 100004-94-2.mol

Synonyms:100004-94-2;2-(M-tolyl)isonicotinic acid;2-(3-METHYLPHENYL)ISONICOTINIC ACID;2-(3-Methylphenyl)pyridine-4-carboxylic acid;4-Pyridinecarboxylic acid, 2-(3-methylphenyl)-;2-(m-Tolyl)isonicotinicacid;DTXSID90540647;MFCD14666477;2-(3-Methylphenyl)-isonicotinic acid;AKOS016008348;TS-03035;CS-0033911;D94430

Chemical Property of 2-(3-Methylphenyl)isonicotinic acid

Chemical Property:

• PSA: 50.19000
• LogP: 2.75520
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.078978594
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

98%min ^*data from raw suppliers

2-(3-Methylphenyl)isonicotinic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C2=NC=CC(=C2)C(=O)O

Technology Process of 2-(3-Methylphenyl)isonicotinic acid

There total 7 articles about 2-(3-Methylphenyl)isonicotinic 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: 92.0%

2-(m-tolyl)isonicotinonitrile (158503-49-2) → 2-(m-tolyl)pyridine-4-carboxylic acid (100004-94-2)

Guidance literature:

With sodium hydroxide; In ethanol;

DOI:10.3987/COM-94-6720

Reference yield:

2-bromoisonicotinonitrile (10386-27-3) → 2-(m-tolyl)pyridine-4-carboxylic acid (100004-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 2M aq. Na₂CO₃, (Ph₃P)4Ni / toluene; methanol / 80 °C

2: 92 percent / aq. NaOH / ethanol

With sodium hydroxide; tetrakis(triphenylphosphine)nickel⁽⁰⁾; sodium carbonate; In methanol; ethanol; toluene;

DOI:10.3987/COM-94-6720

Reference yield:

m-tolylboronic acid (17933-03-8) → 2-(m-tolyl)pyridine-4-carboxylic acid (100004-94-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 2M aq. Na₂CO₃, (Ph₃P)4Ni / toluene; methanol / 80 °C

2: 92 percent / aq. NaOH / ethanol

With sodium hydroxide; tetrakis(triphenylphosphine)nickel⁽⁰⁾; sodium carbonate; In methanol; ethanol; toluene;

DOI:10.3987/COM-94-6720

upstream raw materials:

4,5’-dimethyl-2-phenylpyridine

2-(m-tolyl)isonicotinonitrile

2-bromoisonicotinonitrile

m-tolylboronic acid

Downstream raw materials:

2-(m-tolyl)pyridine