5'-Bromo-2'-hydroxy-3'-nitroacetophenone

Base Information

• Chemical Name: 5'-Bromo-2'-hydroxy-3'-nitroacetophenone
• CAS No.: 70978-54-0
• Molecular Formula: C6H11NS2
• Molecular Weight: 260.044
• Hs Code.: 29145090
• European Community (EC) Number: 628-114-1
• DSSTox Substance ID: DTXSID70351031
• Nikkaji Number: J1.628.098D
• Wikidata: Q72456961
• Mol file: 70978-54-0.mol

Synonyms:70978-54-0;1-(5-bromo-2-hydroxy-3-nitrophenyl)ethanone;5'-Bromo-2'-hydroxy-3'-nitroacetophenone;3-Bromo-6-hydroxy-5-nitroacetophenone;5-bromo-2-hydroxy-3-nitroacetophenone;1-(5-bromo-2-hydroxy-3-nitrophenyl)ethan-1-one;Ethanone, 1-(5-bromo-2-hydroxy-3-nitrophenyl)-;1-{5-bromo-2-hydroxy-3-nitrophenyl}ethanone;AN-829/40882313;SCHEMBL324659;DTXSID70351031;CLNIBJASCGZXHH-UHFFFAOYSA-N;MFCD01631134;AKOS000112352;AKOS015913472;DS-3070;B4556;CS-0171633;FT-0641320;EN300-134578;1-(5-bromo-2-hydroxy-3-nitrophenyl)-1-ethanone;5'-Bromo-2'-hydroxy-3'-nitroacetophenone, 97%;A837041

Chemical Property of 5'-Bromo-2'-hydroxy-3'-nitroacetophenone

Chemical Property:

• Melting Point: 129-132 °C(lit.)
• Boiling Point: 272.9 °C at 760 mmHg
• PKA: 6.47±0.38(Predicted)
• Flash Point: 118.9 °C
• PSA: 83.12000
• Density: 1.763g/cm³
• LogP: 2.78870
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 258.94802
• Heavy Atom Count: 14
• Complexity: 252

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-(5-Bromo-2-hydroxy-3-nitrophenyl)ethanone ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(C(=CC(=C1)Br)[N+](=O)[O-])O
• Uses: 5'-Bromo-2'-hydroxy-3'-nitroacetophenone is used as a chemical reagent in the synthesis of amides and benzoxazoles directly using a sulfate catalyst and microwaves. 1-(5-Bromo-2-hydroxy-3-nitrophen yl)ethanone is used in studies involving HIV-1 integrase inhibitors.

Technology Process of 5'-Bromo-2'-hydroxy-3'-nitroacetophenone

There total 2 articles about 5'-Bromo-2'-hydroxy-3'-nitroacetophenone 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: 73.0%

5-Bromo-2-hydroxyacetophenone (1450-75-5) → 5'-bromo-2'-hydroxy-3'-nitroacetophenone (70978-54-0)

Guidance literature:

With nitric acid; In tetrachloromethane;

Reference yield:

→ 5'-bromo-2'-hydroxy-3'-nitroacetophenone (70978-54-0)

Guidance literature:

2-Hydroxy-5-brom-acetophenon, HNO3/H2SO4;

Reference yield: 82.0%

bromoacetic acid tert-butyl ester (5292-43-3) + 5'-bromo-2'-hydroxy-3'-nitroacetophenone (70978-54-0) → tert-butyl 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetate

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; for 3h;

upstream raw materials:

5-Bromo-2-hydroxyacetophenone

Downstream raw materials:

1-(2-hydroxy-3-amino-5-bromophenyl)ethan-1-one

1H-tetrazole-5-carboxylic acid 3-acetyl-5-bromo-2-hydroxy-anilide

1-(4-methoxy-benzyl)-1H-tetrazole-5-carboxylic acid 3-acetyl-5-bromo-2-hydroxy-anilide

1-(5-bromo-2-methoxy-3-nitrophenyl)-1-ethanone

Refernces

• 1、 -. "2-IMINOPYRROLIDINE DERIVATES". Page 113. . Retrieved 2008/06/13.
• 2、 -. "Substituted alkylaryl ketones and methods of use as herbicides". . . Retrieved 2008/06/13.