4-bromo-N-isobutylbenzamide

Base Information

• Chemical Name: 4-bromo-N-isobutylbenzamide
• CAS No.: 161768-66-7
• Molecular Formula: C₁₁H₁₄BrNO
• Molecular Weight: 256.142
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID40351366
• Wikidata: Q82127735
• Mol file: 161768-66-7.mol

Synonyms:4-bromo-N-isobutylbenzamide;161768-66-7;N-Isobutyl 4-bromobenzamide;4-bromo-N-(2-methylpropyl)benzamide;N-Isobutyl4-bromobenzamide;SCHEMBL889069;DTXSID40351366;MFCD01212030;STK090767;AKOS000171488;4-Bromo-N-isobutylbenzamide, AldrichCPR;BS-21660;CS-0205885;A883059;AK-968/11633993;SR-01000316414;SR-01000316414-1

Chemical Property of 4-bromo-N-isobutylbenzamide

Chemical Property:

• Vapor Pressure: 2.75E-05mmHg at 25°C
• Refractive Index: 1.539
• Boiling Point: 357.3°Cat760mmHg
• PKA: 14.65±0.46(Predicted)
• Flash Point: 169.9°C
• PSA: 29.10000
• Density: 1.307g/cm³
• LogP: 3.22580
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 255.02588
• Heavy Atom Count: 14
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

N-Isobutyl4-Bromobenzamide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CNC(=O)C1=CC=C(C=C1)Br

Technology Process of 4-bromo-N-isobutylbenzamide

There total 3 articles about 4-bromo-N-isobutylbenzamide 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: 60.0%

4-bromobenzenemethanol (873-75-6) + isobutylamine (78-81-9) → 4-bromo-N-isobutylbenzamide (161768-66-7) + N-isobutyl-N-(4-bromobenzyl)amine (347406-07-9)

Guidance literature:

4-bromobenzenemethanol; isobutylamine; With manganese(IV) oxide; polymer-bound trimethyl ammonium cyanoborohydride; In dichloromethane; Heating;

With acetic acid; Further stages.; Heating;

DOI:10.1021/ol015819b

Reference yield:

C14H19BrN2O2 + isobutylamine (78-81-9) → 4-bromo-N-isobutylbenzamide (161768-66-7)

Guidance literature:

In water; at 20 ℃; for 0.25h; Green chemistry;

DOI:10.1016/j.tet.2018.06.064

Reference yield:

4-Bromobenzoic acid (586-76-5) → 4-bromo-N-isobutylbenzamide (161768-66-7)

Guidance literature:

Multi-step reaction with 2 steps

1: water / 1 h / 20 °C / Green chemistry

2: water / 0.25 h / 20 °C / Green chemistry

In water;

DOI:10.1016/j.tet.2018.06.064

upstream raw materials:

4-bromobenzenemethanol

isobutylamine

4-Bromobenzoic acid

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