Methyl 3-bromo-4-hydroxy-5-nitrobenzoate

Base Information

• Chemical Name: Methyl 3-bromo-4-hydroxy-5-nitrobenzoate
• CAS No.: 40258-72-8
• Molecular Formula: C₈H₆BrNO₅
• Molecular Weight: 276.043
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID30566568
• Wikidata: Q82452234
• Mol file: 40258-72-8.mol

Synonyms:Methyl 3-bromo-4-hydroxy-5-nitrobenzoate;40258-72-8;Methyl 3-bromo-4-hydroxy-5-nitrobenzenecarboxylate;3-Bromo-4-hydroxy-5-nitro-benzoic acid methyl ester;MFCD08689690;2-Bromo-4-(methoxycarbonyl)-6-nitrophenol;SCHEMBL443827;DTXSID30566568;QVNQBMGIVJNPJH-UHFFFAOYSA-N;AKOS005072382;EA-0875;SY030640;CS-0045202;EN300-6488146;J-522153

Chemical Property of Methyl 3-bromo-4-hydroxy-5-nitrobenzoate

Chemical Property:

• Vapor Pressure: 0.000235mmHg at 25°C
• Melting Point: 131-133 °C
• Refractive Index: 1.621
• Boiling Point: 315.5 °C at 760 mmHg
• PKA: 3.62±0.38(Predicted)
• Flash Point: 144.6 °C
• PSA: 92.35000
• Density: 1.795 g/cm³
• LogP: 2.37270
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 274.94293
• Heavy Atom Count: 15
• Complexity: 266

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-bromo-4-hydroxy-5-nitrobenzenecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]

Technology Process of Methyl 3-bromo-4-hydroxy-5-nitrobenzoate

There total 1 articles about Methyl 3-bromo-4-hydroxy-5-nitrobenzoate 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:

methyl (4-hydroxy-3-nitro)benzoate (99-42-3) → 3-bromo-4-hydroxy-5-nitro-benzoic acid methyl ester (40258-72-8)

Guidance literature:

With ethanol; bromine;

Reference yield: 61.0%

3-bromo-4-hydroxy-5-nitro-benzoic acid methyl ester (40258-72-8) → methyl 3-amino-5-bromo-4-hydroxybenzoate (260249-10-3)

Guidance literature:

With tin(ll) chloride; In N,N-dimethyl-formamide; at 25 ℃; for 1h; Inert atmosphere;

Reference yield:

3-bromo-4-hydroxy-5-nitro-benzoic acid methyl ester (40258-72-8) → 5-{5-[2-Bromo-4-(4,5-dihydro-oxazol-2-yl)-6-nitro-phenoxy]-pentyl}-3-methyl-isoxazole

Guidance literature:

Multi-step reaction with 3 steps

1: 2 h / 160 - 165 °C

2: SOCl₂ / various solvent(s) / 18 h / Ambient temperature

3: 7 percent / K₂CO₃, NaI / 48 h / Heating

With thionyl chloride; potassium carbonate; sodium iodide; In various solvent(s);

DOI:10.1021/jm00122a027

upstream raw materials:

methyl (4-hydroxy-3-nitro)benzoate

Downstream raw materials:

methyl 3-amino-5-bromo-4-hydroxybenzoate

3-Bromo-4-hexadecyloxy-5-nitro-benzoic acid methyl ester

3-bromo-4-hydroxy-N-(2-hydroxyethyl)-5-nitrobenzamide

3-amino-5-bromo-4-hydroxy-benzoic acid

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