(4-BROMO-2-NITRO-PHENYL)-ACETIC ACID

Base Information

• Chemical Name: (4-BROMO-2-NITRO-PHENYL)-ACETIC ACID
• CAS No.: 6127-11-3
• Molecular Formula: C8H6BrNO4
• Molecular Weight: 260.044
• Hs Code.: 2916399090
• European Community (EC) Number: 688-357-4
• NSC Number: 115142
• DSSTox Substance ID: DTXSID60297297
• Wikidata: Q72448673
• Mol file: 6127-11-3.mol

Synonyms:Aceticacid, (4-bromo-2-nitrophenyl)- (7CI,8CI);(2-Nitro-4-bromophenyl)acetic acid;(4-Bromo-2-nitrophenyl)acetic acid;2-(4-Bromo-2-nitrophenyl)acetic acid;NSC115142;

Chemical Property of (4-BROMO-2-NITRO-PHENYL)-ACETIC ACID

Chemical Property:

• Vapor Pressure: 7.56E-07mmHg at 25°C
• Melting Point: 156-160
• Refractive Index: 1.63
• Boiling Point: 392 ºC at 760 mmHg
• PKA: 3.81±0.10(Predicted)
• Flash Point: 190.9 ºC
• PSA: 83.12000
• Density: 1.794 g/cm³
• LogP: 2.50760
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.94802
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

98%min ^*data from raw suppliers

4-Bromo-2-nitrophenylacetic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)[N+](=O)[O-])CC(=O)O
• Uses: 4-Bromo-2-nitrophenylacetic acid is used in the preparation and structure-activity relations of GNF-5837 derivatives, which are selective TRK inhibitors with efficacy in rodent cancer tumor models

Technology Process of (4-BROMO-2-NITRO-PHENYL)-ACETIC ACID

There total 12 articles about (4-BROMO-2-NITRO-PHENYL)-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%

2-(4-bromo-2-nitro-phenyl)malonic acid dimethyl ester (100487-81-8) → (4-bromo-2-nitrophenyl)acetic acid (6127-11-3)

Guidance literature:

With hydrogenchloride; water; acetic acid; at 110 ℃;

Reference yield: 99.0%

dimethyl 2-(4-bromo-2-nitrophenyl)malonate → (4-bromo-2-nitrophenyl)acetic acid (6127-11-3)

Guidance literature:

With hydrogenchloride; In water; acetic acid; at 110 ℃;

DOI:10.1021/ml200261d

Reference yield: 94.0%

4-bromo-2-nitro-benzoic acid methyl ester (100487-82-9) → (4-bromo-2-nitrophenyl)acetic acid (6127-11-3)

Guidance literature:

With hydrogenchloride; water; In dimethyl sulfoxide; at 130 ℃;

DOI:10.1016/j.bmcl.2011.05.114

upstream raw materials:

3-(4-bromo-2-nitrophenyl)-2-oxopropanoic acid

4-bromo-2-nitrotoluene

oxalic acid diethyl ester

ethyl 3-(4-bromo-2-nitrophenyl)-2-oxopropanoate

Downstream raw materials:

6-bromo-2,3-dihydro-1H-indole-2-one

4'-Brom-4-<2-(4-bromphenoxy)ethoxy>-2'-nitro-desoxybenzoin

4'-Brom-4-hydroxy-2'-nitro-desoxybenzoin

4'-Brom-2'-nitro-4-trifluormethyl-α-phenylzimtsaeure

Refernces

• 1、 Eastwood, Paul,González, Jacob,Gómez, Elena,Vidal, Bernat,Caturla, Francisco,Roca, Ramón,Balagué, Cristina,Orellana, Adelina,Domínguez, María. "Indolin-2-one p38α inhibitors I: Design, profiling and crystallographic binding mode". . p. 4130 - 4133. Retrieved 2011/08/10.
• 2、 -. "New substituted indolin-2-one derivatives and their use as p39 mitogen-activated kinase inhibitors". Page/Page column 21. . Retrieved 2009/12/04.