(3-Fluoro-2-formylphenyl)boronic acid

Base Information

• Chemical Name: (3-Fluoro-2-formylphenyl)boronic acid
• CAS No.: 871126-15-7
• Molecular Formula: C₇H₆BFO₃
• Molecular Weight: 167.932
• Hs Code.: 2931900090
• European Community (EC) Number: 623-099-8
• DSSTox Substance ID: DTXSID90696532
• Nikkaji Number: J2.428.943E
• Wikidata: Q82626159
• Mol file: 871126-15-7.mol

Synonyms:871126-15-7;(3-Fluoro-2-formylphenyl)boronic acid;3-FLUORO-2-FORMYLPHENYLBORONIC ACID;Boronic acid, (3-fluoro-2-formylphenyl)-;3-Fluoro-2-formylbenzeneboronic acid;MFCD10697421;(3-Fluoro-2-formyl-phenyl)boronic acid;SCHEMBL3973764;DTXSID90696532;2-Formyl-3-fluorophenylboranic acid;(3-Fluoro-2-formylphenyl)boronicacid;3-Fluoro-2-formyl-phenylboronic acid;AKOS006282129;AB59567;CS-W000994;HY-W000994;AC-29242;AM808074;DS-14902;SY036508;F1089;FT-0749007;3-Fluoro-2-formylphenylboronic acid, >=95%;Boronic acid, B-(3-fluoro-2-formylphenyl)-;EN300-1072583;A848933;J-512453;Z1198277521;3-Fluoro-2-formylphenylboronic Acid (contains varying amounts of Anhydride)

Chemical Property of (3-Fluoro-2-formylphenyl)boronic acid

Chemical Property:

• Melting Point: 123-127oC
• Boiling Point: 357.4±52.0 °C(Predicted)
• PKA: 7.15±0.53(Predicted)
• PSA: 57.53000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: -0.68200
• Storage Temp.: 2-8°C
• Sensitive.: Light Sensitive
• Water Solubility.: Slightly soluble in water.
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.0394024
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

99%, ^*data from raw suppliers

3-Fluoro-2-formylphenylboronic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=C(C(=CC=C1)F)C=O)(O)O
• Uses: ? ;Undergoes unprecedented tautomeric rearrangement in solution1 Undergoes unprecedented tautomeric rearrangement in solution.

Technology Process of (3-Fluoro-2-formylphenyl)boronic acid

There total 6 articles about (3-Fluoro-2-formylphenyl)boronic 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: 73.0%

tris(3-fluoro phenyl)boroxine (448-53-3) + water (7732-18-5) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → (3-fluoro-2-formylphenyl)boronic acid (871126-15-7)

Guidance literature:

tris(3-fluoro phenyl)boroxine; With lithium diisopropyl amide; In tetrahydrofuran; at -20 - -10 ℃; for 0.5h; Inert atmosphere;

N,N-dimethyl-formamide; In tetrahydrofuran; at -10 ℃; Inert atmosphere;

water; With hydrogenchloride; In tetrahydrofuran; at 0 - 20 ℃; pH=1 - 2; Inert atmosphere;

Reference yield: 71.0%

tris(3-fluoro phenyl)boroxine (448-53-3) + water (7732-18-5) + formic acid ethyl ester (109-94-4) → (3-fluoro-2-formylphenyl)boronic acid (871126-15-7)

Guidance literature:

tris(3-fluoro phenyl)boroxine; With TEMPLi; In 2-methyltetrahydrofuran; at -20 - -10 ℃; for 0.5h; Inert atmosphere;

formic acid ethyl ester; In 2-methyltetrahydrofuran; at -10 ℃; Inert atmosphere;

water; In 2-methyltetrahydrofuran; at 0 - 20 ℃; pH=1; Inert atmosphere; Acidic conditions;

Reference yield: 60.0%

1-bromo-2-(dimethoxymethyl)-3-fluorobenzene (959687-72-0,1393442-56-2) + Trimethyl borate (121-43-7,63156-11-6) → (3-fluoro-2-formylphenyl)boronic acid (871126-15-7)

Guidance literature:

1-bromo-2-(dimethoxymethyl)-3-fluorobenzene; With n-butyllithium; In tetrahydrofuran; diethyl ether; at -78 ℃; for 1h; Inert atmosphere;

Trimethyl borate; In tetrahydrofuran; diethyl ether; at -78 - 20 ℃; Inert atmosphere;

DOI:10.1021/acs.joc.9b02473

upstream raw materials:

1-bromo-2-(dimethoxymethyl)-3-fluorobenzene

triethyl borate

2-bromo-6-fluorobenzaldehyde

tris(3-fluoro phenyl)boroxine

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