2-(3-Methyl-4-nitrophenyl)acetic acid

Base Information

• Chemical Name: 2-(3-Methyl-4-nitrophenyl)acetic acid
• CAS No.: 143665-37-6
• Molecular Formula: C9H9NO4
• Molecular Weight: 195.175
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70444331
• Wikidata: Q72493656
• Mol file: 143665-37-6.mol

Synonyms:2-(3-Methyl-4-nitrophenyl)acetic acid;143665-37-6;(3-methyl-4-nitrophenyl)acetic acid;MFCD11036394;Benzeneacetic acid, 3-methyl-4-nitro-;3-METHYL-4-NITROPHENYL ACETIC ACID;2-(3-Methyl-4-nitrophenyl)aceticAcid;SCHEMBL1829346;DTXSID70444331;NUYOXESWWGUDLP-UHFFFAOYSA-N;BBL103241;CL4115;STL557051;AKOS005256956;DS-9499;AC-23289;SY026666;FT-0767444;EN300-104492;A884904;W-205596

Chemical Property of 2-(3-Methyl-4-nitrophenyl)acetic acid

Chemical Property:

• Boiling Point: 376.999 °C at 760 mmHg
• PKA: 3.86±0.10(Predicted)
• Flash Point: 167.746 °C
• PSA: 83.12000
• Density: 1.346 g/cm³
• LogP: 2.05350
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

98%min ^*data from raw suppliers

2-(3-Methyl-4-nitrophenyl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)CC(=O)O)[N+](=O)[O-]

Technology Process of 2-(3-Methyl-4-nitrophenyl)acetic acid

There total 7 articles about 2-(3-Methyl-4-nitrophenyl)acetic 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%

dimethyl (3-methyl-4-nitrophenyl)propanedioate (1350468-89-1) → 2-(3-methyl-4-nitrophenyl)acetic acid (143665-37-6)

Guidance literature:

With water; potassium hydroxide; In methanol; for 4h; Reflux;

Reference yield:

2-(3-methyl-4-nitrophenyl)malonic acid diethyl ester (594844-34-5) → 2-(3-methyl-4-nitrophenyl)acetic acid (143665-37-6)

Guidance literature:

2-(3-methyl-4-nitrophenyl)malonic acid diethyl ester; With potassium hydroxide; water; In methanol; at 100 ℃; for 2h;

With hydrogenchloride; In water;

Reference yield:

2-Diazo-1-(3-methyl-4-nitro-phenyl)-ethanone (206874-44-4) → 2-(3-methyl-4-nitrophenyl)acetic acid (143665-37-6)

Guidance literature:

With sodium thiosulfate; silver(l) oxide; In 1,4-dioxane; at 75 - 80 ℃; for 3h; Yield given;

DOI:10.1021/jm00013a017

upstream raw materials:

2-Diazo-1-(3-methyl-4-nitro-phenyl)-ethanone

(3-methyl-4-nitrophenyl)acetonitrile

3-methylbenzyl cyanide

3-methyl-4-nitro-benzoyl chloride

Downstream raw materials:

methyl 2-(4-amino-3-methylphenyl)acetate

2-(4-amino-3-methyl-phenyl)acetic acid

Refernces

• 1、 -. "2-PHENYL BENZOYLAMIDES". . . Retrieved 2011/12/04.
• 2、 -. "ESTER COMPOUND AND MEDICINAL USE THEREOF". Page 102. . Retrieved 2008/06/13.