1-(2-Carboxyphenyl)-2-nitropropane

Base Information

• Chemical Name: 1-(2-Carboxyphenyl)-2-nitropropane
• CAS No.: 115912-93-1
• Molecular Formula: C₁₀H₁₁NO₄
• Molecular Weight: 209.202
• DSSTox Substance ID: DTXSID201308304
• Mol file: 115912-93-1.mol

Synonyms:1-(2-CARBOXYPHENYL)-2-NITROPROPANE;DTXSID201308304;2-(2-NITROPROPYL)BENZOIC ACID;115912-93-1

Chemical Property of 1-(2-Carboxyphenyl)-2-nitropropane

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 209.06880783
• Heavy Atom Count: 15
• Complexity: 248

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1-(2-Carboxyphenyl)-2-nitropropane

There total 2 articles about 1-(2-Carboxyphenyl)-2-nitropropane 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: 77.0%

3-(1-nitroethyl)-1(3H)-isobenzofuranone (79017-08-6,97049-60-0,97049-75-7) → 2-(2-nitropropyl)benzoic acid (115912-93-1)

Guidance literature:

With sodium tetrahydroborate; In dimethyl sulfoxide; for 1h; Ambient temperature;

DOI:10.1021/jo00255a006

Reference yield:

3-hydroxy-1(3H)-isobenzofuranone (16859-59-9) → 2-(2-nitropropyl)benzoic acid (115912-93-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / triethylamine / dimethylsulfoxide / Ambient temperature

2: 77 percent / NaBH₄ / dimethylsulfoxide / 1 h / Ambient temperature

With sodium tetrahydroborate; triethylamine; In dimethyl sulfoxide;

DOI:10.1021/jo00255a006

Reference yield: 72.0%

2-(2-nitropropyl)benzoic acid (115912-93-1) → (2-carboxyphenyl)acetone (2852-91-7)

Guidance literature:

With hydrogenchloride; titanium(III) chloride; ammonium acetate; sodium methylate; In methanol; water; for 1.5h; Ambient temperature;

DOI:10.1021/jo00255a006

upstream raw materials:

3-(1-nitroethyl)-1(3H)-isobenzofuranone

3-hydroxy-1(3H)-isobenzofuranone

Downstream raw materials:

(2-carboxyphenyl)acetone

Refernces