4-Methyl-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-Methyl-3-nitrobenzoic acid
• CAS No.: 96-98-0
• Molecular Formula: C8H7NO4
• Molecular Weight: 181.148
• Hs Code.: H7NO4 2916.39
• European Community (EC) Number: 202-549-3
• NSC Number: 50659
• UN Number: 2811
• UNII: 4SVO2C6KJ2
• DSSTox Substance ID: DTXSID6025642
• Nikkaji Number: J62.021A
• Wikidata: Q72493453
• ChEMBL ID: CHEMBL1488599
• Mol file: 96-98-0.mol

Synonyms:4-methyl-3-nitro-benzoic acid;4-methyl-3-nitrobenzoic acid

Chemical Property of 4-Methyl-3-nitrobenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 1.53E-05mmHg at 25°C
• Melting Point: 187-190 °C(lit.)
• Refractive Index: 1.5468 (estimate)
• Boiling Point: 351.4 °C at 760 mmHg
• PKA: 3.66±0.10(Predicted)
• Flash Point: 159 °C
• PSA: 83.12000
• Density: 1.392 g/cm³
• LogP: 2.12460
• Storage Temp.: Store below +30°C.
• Solubility.: 0.257g/l
• Water Solubility.: <0.1 g/100 mL at 22℃
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.03750770
• Heavy Atom Count: 13
• Complexity: 223
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

4-Methyl-3-nitrobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-20/21/22-22
• Safety Statements: 36/37/39-26-22-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrobenzoic Acids
• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
• Uses: 4-Methyl-3-nitrobenzoic acid was used in the synthesis of one-dimensional (1D) lanthanide coordination complexes.

Technology Process of 4-Methyl-3-nitrobenzoic acid

There total 40 articles about 4-Methyl-3-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:

Ethyl 4-<(phenylsulfinyl)methyl>-3-nitrobenzoate (141693-27-8) → 4-methyl-3-nitrobenzoic acid (96-98-0) + Benzenesulfinic acid (618-41-7)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; for 1h; Heating; other 4-<(phenylsulfinyl)methyl>-3-nitrobenzoates;

Reference yield:

3,3'-dinitro-4,4'-dimethylbenzophenone (19910-92-0) → 4-methyl-3-nitrobenzoic acid (96-98-0) + 1-methyl-2-nitrobenzene (88-72-2)

Guidance literature:

With potassium hydroxide;

Reference yield:

p-Toluic acid (99-94-5) → 4-methyl-3-nitrobenzoic acid (96-98-0) + 4-Carboxybenzaldehyde (619-66-9) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With ammonium cerium(IV) nitrate; In water; trifluoroacetic acid; for 360h; Yield given. Yields of byproduct given; Ambient temperature;

upstream raw materials:

4-methyl-3-nitrobenzaldehyde

4-methylisopropylbenzene

4-cyano-2-nitrotoluene

4-methyl-3-nitro-cinnamic acid

Downstream raw materials:

4-methyl-3-nitro-benzoic acid methyl ester

ethyl 4-methyl-3-nitro-benzoate

3-amino-p-toluic acid

4-methyl-3-nitrobenzophenone

Refernces

• 1、 Wu, Jian-Wei,Zhang, Pu,Guo, Zhi-Xin. "Nitration of deactivated aromatic compounds via mechanochemical reaction". supporting information. . Retrieved 2021/05/05.
• 2、 Subhas Bose,Idrees, Mohd.,Todewale, Ismail K.,Jakka,Venkateswara Rao. "Hybrids of privileged structures benzothiazoles and pyrrolo[2,1-c] [1,4]benzodiazepin-5-one, and diversity-oriented synthesis of benzothiazoles". experimental part. p. 27 - 38. Retrieved 2012/07/01.