4-(2-Methoxycarbonylethyl)phenylboronic acid

Base Information

• Chemical Name: 4-(2-Methoxycarbonylethyl)phenylboronic acid
• CAS No.: 850568-44-4
• Molecular Formula: C10H13BO4
• Molecular Weight: 208.022
• Hs Code.: 2931900090
• European Community (EC) Number: 812-900-8
• DSSTox Substance ID: DTXSID40396313
• Wikidata: Q72489459
• Mol file: 850568-44-4.mol

Synonyms:850568-44-4;4-(2-METHOXYCARBONYLETHYL)PHENYLBORONIC ACID;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;[4-(2-methoxycarbonylethyl)phenyl]boronic Acid;4-(3-methoxy-3-oxopropyl)phenylboronic acid;(4-(3-METHOXY-3-OXOPROPYL)PHENYL)BORONIC ACID;4-(2-Methoxycarbonylethyl)benzeneboronic acid;4-Trifluoromethylbenzoicacid;SCHEMBL257954;DTXSID40396313;XRKIHUXCUIFHAS-UHFFFAOYSA-N;MFCD04115640;AKOS015851629;AB20311;BS-24221;CS-0176104;FT-0649093;4-(2-methoxycarbonylethyl)phenyl boronic acid;EN300-7390289;A863748

Chemical Property of 4-(2-Methoxycarbonylethyl)phenylboronic acid

Chemical Property:

• Vapor Pressure: 9.11E-06mmHg at 25°C
• Melting Point: 90-94 °C
• Refractive Index: 1.522
• Boiling Point: 358.6 °C at 760 mmHg
• PKA: 8.62±0.16(Predicted)
• Flash Point: 170.7 °C
• PSA: 66.76000
• Density: 1.18 g/cm³
• LogP: -0.52800
• Storage Temp.: Keep Cold
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 208.0906891
• Heavy Atom Count: 15
• Complexity: 200

Purity/Quality:

97% ^*data from raw suppliers

4-(2-Methoxycarbonylethyl)phenylboronicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=CC=C(C=C1)CCC(=O)OC)(O)O
• Uses: 4-(2-Methoxycarbonylethyl)phenylboronic acid

Technology Process of 4-(2-Methoxycarbonylethyl)phenylboronic acid

There total 2 articles about 4-(2-Methoxycarbonylethyl)phenylboronic 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: 80.0%

5,5-dimethyl-2-[4-(2-(methoxycarbonyl)ethyl)phenyl]-1,3,2-dioxaborinane (905966-44-1) → 4-(2-(methoxycarbonyl)ethyl)phenylboronic acid (850568-44-4)

Guidance literature:

With diethanolamine; aq. H₂SO₄; In propan-2-ol; 1. diethanolamine, isoproanol, 2. 10% H2SO4, diethyl ether;

DOI:10.1021/ja907882n

Reference yield: 80.0%

C14H19BNO4(1-)*H(1+) → 4-(2-(methoxycarbonyl)ethyl)phenylboronic acid (850568-44-4)

Guidance literature:

With sulfuric acid; In diethyl ether;

DOI:10.1002/anie.201002514

Reference yield: 94.0%

4-(2-(methoxycarbonyl)ethyl)phenylboronic acid (850568-44-4) + (2-fluoro-2-iodoethyl)benzene (151588-82-8) → C18H19FO2

Guidance literature:

With nickel(II) triflate; 1,10-Phenanthroline; potassium carbonate; tricyclohexylphosphine; In 1,4-dioxane; at 80 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.7b02012

upstream raw materials:

5,5-dimethyl-2-[4-(2-(methoxycarbonyl)ethyl)phenyl]-1,3,2-dioxaborinane

Downstream raw materials:

C₂₃H₂₅NO₃S

C₂₂H₂₃NO₃S

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