4-Chloro-2-methyl-5-nitrobenzoic acid

Base Information

• Chemical Name: 4-Chloro-2-methyl-5-nitrobenzoic acid
• CAS No.: 476660-41-0
• Molecular Formula: C8H6ClNO4
• Molecular Weight: 215.593
• Hs Code.: 2916399090
• European Community (EC) Number: 640-940-4
• DSSTox Substance ID: DTXSID80445733
• Wikidata: Q82264255
• Mol file: 476660-41-0.mol

Synonyms:4-Chloro-2-methyl-5-nitrobenzoic acid;476660-41-0;2-Carboxy-5-chloro-4-nitrotoluene;SCHEMBL5115680;DTXSID80445733;BUA66041;MFCD18071079;4-Chloro-2-methyl-5-nitrobenzoicacid;AKOS025393564;SS-4698;CS-0043487;4-Chloro-2-methyl-5-nitrobenzoic acid 97+%

Chemical Property of 4-Chloro-2-methyl-5-nitrobenzoic acid

Chemical Property:

• Boiling Point: 394.4±42.0 °C(Predicted)
• PKA: 3.04±0.12(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

4-Chloro-2-methyl-5-nitrobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Chloro-2-methyl-5-nitrobenzoic acid

There total 8 articles about 4-Chloro-2-methyl-5-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: 12.83%

4-chloro-2-methylbenzoic acid (7499-07-2) → 4-chloro-2-methyl-5-nitrobenzoic acid (476660-41-0)

Guidance literature:

With sulfuric acid; nitric acid; at -20 - 20 ℃; for 2h;

Reference yield:

4-chloro-2-methylbenzoic acid (7499-07-2) → 4-chloro-2-methyl-3-nitro-benzoic acid (950915-10-3) + 4-chloro-2-methyl-5-nitrobenzoic acid (476660-41-0)

Guidance literature:

With nitric acid; at 110 - 120 ℃;

Reference yield:

→ 4-chloro-2-methyl-5-nitrobenzoic acid (476660-41-0) + 4-chloro-5-nitro-phthalic acid (35010-28-7)

Guidance literature:

With potassium permanganate; water; magnesium sulfate;

upstream raw materials:

4-chloro-2-methylbenzoic acid

4-chloro-2-methyl-5-nitrobenzonitrile

1-(4-chloro-2-methyl-5-nitro-phenyl)-ethanone

water

Downstream raw materials:

methyl 4-chloro-2-methyl-5-nitrobenzoate

1-chloro-5-methyl-2-nitro-4-(trifluoromethyl)benzene

methyl 2-methyl-4-(methylamino)-5-nitrobenzoate

4-chloro-2-methyl-3-nitrobenzoic acid methyl ester