4-Formyl-N-isopropylbenzamide

Base Information

• Chemical Name: 4-Formyl-N-isopropylbenzamide
• CAS No.: 13255-50-0
• Molecular Formula: C11H13NO2
• Molecular Weight: 191.23
• Hs Code.: 2924299090
• European Community (EC) Number: 236-247-8
• UNII: 2NMQ4M6QG3
• DSSTox Substance ID: DTXSID9057636
• Nikkaji Number: J213.785B
• Wikidata: Q72485867
• ChEMBL ID: CHEMBL3561363
• Mol file: 13255-50-0.mol

Synonyms:N-isopropyl-4-formylbenzamide;N-isopropyl-4-formylbenzamide, deuterium labeled

Chemical Property of 4-Formyl-N-isopropylbenzamide

Chemical Property:

• Vapor Pressure: 1.33E-05mmHg at 25°C
• Refractive Index: 1.551
• Boiling Point: 367.8 °C at 760 mmHg
• PKA: 14.05±0.46(Predicted)
• Flash Point: 157.6 °C
• PSA: 46.17000
• Density: 1.093 g/cm³
• LogP: 2.02820
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 191.094628657
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

99.9% ^*data from raw suppliers

4-Formyl-n-isopropylbenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC(=O)C1=CC=C(C=C1)C=O
• Uses: 4-Formyl-n-isopropylbenzamide is an metabolite from the oxidation of the anti-neoplastic agent in aqueous solutions.

Technology Process of 4-Formyl-N-isopropylbenzamide

There total 11 articles about 4-Formyl-N-isopropylbenzamide 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: 94.0%

→ 4-Formyl-benzoesaeure-isopropylamid (13255-50-0)

Guidance literature:

Reference yield: 90.0%

4-formylbenzoyl chloride (16173-52-7) + isopropylamine (75-31-0) → 4-Formyl-benzoesaeure-isopropylamid (13255-50-0)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 6h; Inert atmosphere; Schlenk technique;

DOI:10.1002/ejoc.201901354

Reference yield: 80.3%

N-isopropyl-4-methylbenzamide (2144-17-4) → 4-Formyl-benzoesaeure-isopropylamid (13255-50-0)

Guidance literature:

N-isopropyl-4-methylbenzamide; With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 15h; Reflux;

With silver nitrate; In tetrachloromethane; water; acetonitrile; for 1h; Reflux;

upstream raw materials:

Procarbazine

4-methyl-benzoyl chloride

p-Toluic acid

N-isopropyl-4-methylbenzamide

Downstream raw materials:

4-cyanobenzaldehyde

Procarbazine

4-(hydroxymethyl)-N-isopropylbenzamide

Refernces

• 1、 García Manche?o, Olga,Kuhlmann, Jan H.,Pérez-Aguilar, María Carmen,Piekarski, Dariusz G.,Uygur, Mustafa. "Metal- And additive-free C-H oxygenation of alkylarenes by visible-light photoredox catalysis". supporting information. p. 3392 - 3399. Retrieved 2021/05/21.
• 2、 -. "Synthetic method of procarbazide hydrochloride intermediate". Paragraph 0060; 0061; 0064-0066; 0068. . Retrieved 2020/05/14.