4-Methoxycarbonyl-2-nitrophenylboronic acid

Base Information

• Chemical Name: 4-Methoxycarbonyl-2-nitrophenylboronic acid
• CAS No.: 85107-55-7
• Molecular Formula: C8H8BNO6
• Molecular Weight: 224.966
• Hs Code.: 2931900090
• European Community (EC) Number: 672-929-5
• DSSTox Substance ID: DTXSID60378494
• Wikidata: Q72489498
• Mol file: 85107-55-7.mol

Synonyms:4-Methoxycarbonyl-2-nitrophenylboronic acid;85107-55-7;(4-methoxycarbonyl-2-nitrophenyl)boronic acid;4-(methoxycarbonyl)-2-nitrophenylboronic acid;(4-(methoxycarbonyl)-2-nitrophenyl)boronic acid;(4-methoxycarbonyl-2-nitro-phenyl)boronic Acid;[4-(methoxycarbonyl)-2-nitrophenyl]boronic acid;METHYL 4-(DIHYDROXYBORANYL)-3-NITROBENZOATE;MFCD01632202;4-(methoxycarbonyl)-2-nitrobenzeneboronic acid;4-METHOXYCARBONYL-2-NITROPHENYLBORONICACID;AMY934;SCHEMBL13011536;DTXSID60378494;SFEJGHJCGQNFQC-UHFFFAOYSA-N;AKOS015852129;AB09468;CS-W013054;AS-14924;4-Methoxycarbonyl-2-nitrophenyl boronic acid;FT-0641994;M2854;EN300-103373;H10825;A810127;A841208;A853886;J-522254;4-methoxycarbonyl-2-nitrophenylboronic acid, AldrichCPR;Z1364948057;4-(Methoxycarbonyl)-2-nitrophenylboronic Acid (contains varying amounts of Anhydride)

Chemical Property of 4-Methoxycarbonyl-2-nitrophenylboronic acid

Chemical Property:

• Vapor Pressure: 1.48E-08mmHg at 25°C
• Melting Point: 160-171 °C
• Refractive Index: 1.564
• Boiling Point: 441 °C at 760 mmHg
• PKA: 7.00±0.53(Predicted)
• Flash Point: 220.5 °C
• PSA: 112.58000
• Density: 1.45 g/cm³
• LogP: -0.41560
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 225.0444671
• Heavy Atom Count: 16
• Complexity: 278

Purity/Quality:

99% ^*data from raw suppliers

4-methoxycarbonyl-2-nitrophenylboronic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-])(O)O
• Uses: suzuki reaction

Technology Process of 4-Methoxycarbonyl-2-nitrophenylboronic acid

There total 5 articles about 4-Methoxycarbonyl-2-nitrophenylboronic 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:

C10H12BNO6 → (4-(methoxycarbonyl)-2-nitrophenyl)boronic acid (85107-55-7)

Guidance literature:

With hydrogenchloride; In water; at -20 ℃; Inert atmosphere;

DOI:10.1021/jacs.5b02946

Reference yield:

para-bromotoluene (106-38-7) → (4-(methoxycarbonyl)-2-nitrophenyl)boronic acid (85107-55-7)

Guidance literature:

Multi-step reaction with 4 steps

1.1: magnesium / diethyl ether / 3 - 4 h / Reflux

1.2: -12 - 20 °C

2.1: potassium permanganate; sodium hydroxide

3.1: sulfuric acid / 3 h / 20 °C

4.1: thionyl chloride / 3 h / Reflux

With potassium permanganate; thionyl chloride; sulfuric acid; magnesium; sodium hydroxide; In diethyl ether;

DOI:10.3184/174751914X14175346572646

Reference yield:

methyl ester of 4-iodo-3-nitrobenzoic acid (89976-27-2) → (4-(methoxycarbonyl)-2-nitrophenyl)boronic acid (85107-55-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: phenylmagnesium chloride / tetrahydrofuran / 0.08 h / -78 °C / Inert atmosphere

1.2: 0.5 h / -78 °C / Inert atmosphere

2.1: hydrogenchloride / water / -20 °C / Inert atmosphere

With hydrogenchloride; phenylmagnesium chloride; In tetrahydrofuran; water;

DOI:10.1021/jacs.5b02946

upstream raw materials:

para-bromotoluene

4-methylphenylboronic acid

4-carboxyphenylboronic acid

methyl ester of 4-iodo-3-nitrobenzoic acid

Downstream raw materials:

methyl 3'-(2-(((4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyl-2-oxooxazolidin-3-yl)methyl)-4,4-dimethylcyclohex-1-enyl)-4'-methoxy-2-nitrobiphenyl-4-carboxylate

(2-amino-4-(methoxycarbonyl)phenyl)boronic acid hydrochloride salt

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