3-Chloro-2-methyl-6-nitrobenzoic acid

Base Information

• Chemical Name: 3-Chloro-2-methyl-6-nitrobenzoic acid
• CAS No.: 86315-08-4
• Molecular Formula: C₈H₆ClNO₄
• Molecular Weight: 215.593
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60607397
• Wikidata: Q82506406
• Mol file: 86315-08-4.mol

Synonyms:3-Chloro-2-methyl-6-nitrobenzoic acid;86315-08-4;3-Chloro-2-methyl-6-nitrobenzoicacid;SCHEMBL11091159;DTXSID60607397;MFCD23135722;AKOS016002412;AS-63100;SY326358;CS-0186803;O10976;A863244

Chemical Property of 3-Chloro-2-methyl-6-nitrobenzoic acid

Chemical Property:

• Boiling Point: 374.0±42.0 °C(Predicted)
• PKA: 2.00±0.35(Predicted)
• PSA: 83.12000
• Density: 1.517±0.06 g/cm3(Predicted)
• LogP: 2.77800
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 214.9985354
• Heavy Atom Count: 14
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-2-methyl-6-nitrobenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1C(=O)O)[N+](=O)[O-])Cl

Technology Process of 3-Chloro-2-methyl-6-nitrobenzoic acid

There total 3 articles about 3-Chloro-2-methyl-6-nitrobenzoic 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: 83.7%

3-chloro-2-methylbenzoic acid (7499-08-3) → 3-chloro-2-methyl-6-nitro-benzoic acid (86315-08-4)

Guidance literature:

With sulfuric acid; nitric acid; at 0 - 5 ℃; for 5.5h;

Reference yield:

3-chloro-2-methylbenzoic acid (7499-08-3) → 3-chloro-2-methyl-6-nitro-benzoic acid (86315-08-4) + 3-chloro-2-methyl-5-nitro-benzoic acid

Guidance literature:

With sulfuric acid; nitric acid; at 0 ℃; for 2h;

Reference yield:

3-CHLORO-2-METHYL-6-NITROBENZONITRILE (51123-60-5) → 3-chloro-2-methyl-6-nitro-benzoic acid (86315-08-4)

Guidance literature:

With potassium nitrite; In sulfuric acid; water;

upstream raw materials:

3-CHLORO-2-METHYL-6-NITROBENZONITRILE

3-chloro-2-methylbenzoic acid