N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide

Base Information

• Chemical Name: N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide
• CAS No.: 41513-05-7
• Molecular Formula: C9H7BrF3NO
• Molecular Weight: 282.06
• Hs Code.: 2924299090
• European Community (EC) Number: 609-933-3
• DSSTox Substance ID: DTXSID00351327
• Wikidata: Q82127660
• Mol file: 41513-05-7.mol

Synonyms:41513-05-7;N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide;5-acetamido-2-bromobenzotrifluoride;4-BROMO-3-(TRIFLUOROMETHYL)ACETANILIDE;N-(4-Bromo-3-(trifluoromethyl)phenyl)acetamide;4'-Bromo-3'-(trifluoromethyl)acetanilide;N-[4-BROMO-3-(TRIFLUOROMETHYL)PHENYL]ACET AMIDE;N-(4-bromo-3-trifluoromethyl-phenyl)-acetamide;Maybridge4_003018;SCHEMBL1431941;DTXSID00351327;HMS1529J04;CCG-1306;MFCD00052361;STL358288;AKOS000439566;PS-6425;4'-Bromo-3'-(trifluoromethyl)acetanilid;NCGC00176301-01;CS-0153980;FT-0617801;D97433;A825574;4-bromo-3-(trifluoromethyl)acetanilide, AldrichCPR;BRD-K20117251-001-01-7;4-bromo-5-(hydroxymethyl)-1-methyl-2-phenyl-pyrazol-3-one

Chemical Property of N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide

Chemical Property:

• Appearance/Colour: powder
• Melting Point: 116-119 °C
• Boiling Point: 333.8 °C at 760 mmHg
• PKA: 13.70±0.70(Predicted)
• Flash Point: 155.7 °C
• PSA: 29.10000
• Density: 1.637 g/cm³
• LogP: 3.49930
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 280.96631
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

98%min ^*data from raw suppliers

4'-Bromo-3'-(trifluoromethyl)acetanilide 98% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)NC1=CC(=C(C=C1)Br)C(F)(F)F

Technology Process of N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide

There total 3 articles about N-[4-Bromo-3-(trifluoromethyl)phenyl]acetamide 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: 98.6%

N-acetyl-3-trifluoromethylbenzenamine (351-36-0) → N-(4-bromo-3-trifluoromethylphenyl)acetamide (41513-05-7)

Guidance literature:

With sodium chlorate; bromine; iron; acetic acid; In water; at 65 ℃; for 11h; Solvent; Concentration; Reagent/catalyst; Temperature;

Reference yield:

acetic anhydride (108-24-7) + 4-bromo-3-(trifluoromethyl)aniline (393-36-2) → N-(4-bromo-3-trifluoromethylphenyl)acetamide (41513-05-7)

Guidance literature:

at 20 ℃; for 16h;

DOI:10.1021/jm060065y

Reference yield:

3-trifluoromethylaniline (98-16-8) → N-(4-bromo-3-trifluoromethylphenyl)acetamide (41513-05-7)

Guidance literature:

Multi-step reaction with 2 steps

1: AcOH; NaOH

2: Br₂

With sodium hydroxide; bromine; acetic acid;

DOI:10.1016/j.bmcl.2007.01.076

upstream raw materials:

acetic anhydride

4-bromo-3-(trifluoromethyl)aniline

N-acetyl-3-trifluoromethylbenzenamine

3-trifluoromethylaniline

Downstream raw materials:

C₁₀H₇F₃N₂O

4-bromo-3-(trifluoromethyl)aniline

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

1,4-dibromo-2-(trifluoromethyl)benzene

Refernces

• 1、 -. "PROCESS FOR THE PREPARATION OF SUBSTITUTED BENZOTRIHALIDE". Page/Page column 7. . Retrieved 2016/06/06.
• 2、 Hamann, Lawrence G.,Manfredi, Mark C.,Sun, Chongqing,Krystek Jr., Stanley R.,Huang, Yanting,Bi, Yingzhi,Augeri, David J.,Wang, Tammy,Zou, Yan,Betebenner, David. A.,Fura, Aberra,Seethala, Ramakrishna,Golla, Rajasree,Kuhns, Joyce E.,Lupisella, John A.,Darienzo, Celia J.,Custer, Laura L.,Price, Jennifer L.,Johnson, James M.,Biller, Scott A.,Zahler, Robert,Ostrowski, Jacek. "Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators". . p. 1860 - 1864. Retrieved 2008/02/04.