Cas no 871126-24-8 (2-(3'-Fluorobenzyloxy)phenylboronic acid)

2-(3'-Fluorobenzyloxy)phenylboronic acid is a fluorinated phenylboronic acid derivative commonly employed in Suzuki-Miyaura cross-coupling reactions, a pivotal method for forming carbon-carbon bonds in synthetic organic chemistry. The presence of the 3-fluorobenzyloxy group enhances its reactivity and selectivity in palladium-catalyzed transformations, making it valuable for constructing complex biaryl structures. This compound is particularly useful in pharmaceutical and materials science research due to its stability under typical reaction conditions and compatibility with diverse functional groups. Its boronic acid moiety ensures efficient transmetalation, while the fluorine substituent can influence electronic and steric properties, aiding in the synthesis of tailored molecular architectures.
2-(3'-Fluorobenzyloxy)phenylboronic acid structure
871126-24-8 structure
Product Name:2-(3'-Fluorobenzyloxy)phenylboronic acid
CAS No:871126-24-8
MF:C13H12BFO3
MW:246.041987419128
MDL:MFCD07784392
CID:719255
PubChem ID:24884292
Update Time:2025-05-25

2-(3'-Fluorobenzyloxy)phenylboronic acid Chemical and Physical Properties

Names and Identifiers

    • (2-((3-Fluorobenzyl)oxy)phenyl)boronic acid
    • [2-[(3-fluorophenyl)methoxy]phenyl]boronic acid
    • 2-(3'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
    • 2-(3-Fluorobenzyloxy)phenylboronic acid
    • Boronic acid,B-[2-[(3-fluorophenyl)methoxy]phenyl]-
    • CS-0173902
    • {2-[(3-Fluorophenyl)methoxy]phenyl}boronic acid
    • AKOS009318218
    • DTXSID30584722
    • OYOSTGWFRFFDLQ-UHFFFAOYSA-N
    • MFCD07784392
    • 871126-24-8
    • BS-22741
    • (2-((3-Fluorobenzyl)oxy)phenyl)boronicacid
    • {2-[(3-fluorobenzyl)oxy]phenyl}boronic acid
    • SCHEMBL2558783
    • B-[2-[(3-Fluorophenyl)methoxy]phenyl]boronic acid
    • DB-384583
    • 2-[(3-FLUOROPHENYL)METHOXY]PHENYLBORONIC ACID
    • 2-(3''-Fluorobenzyloxy)phenylboronic Acid
    • 2-(3'-Fluorobenzyloxy)phenylboronic acid
    • MDL: MFCD07784392
    • Inchi: 1S/C13H12BFO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2
    • InChI Key: OYOSTGWFRFFDLQ-UHFFFAOYSA-N
    • SMILES: FC1=CC=CC(=C1)COC1C=CC=CC=1B(O)O

Computed Properties

  • Exact Mass: 246.08600
  • Monoisotopic Mass: 246.0863526g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 4
  • Complexity: 252
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.7?2

Experimental Properties

  • Density: 1.26
  • Melting Point: 99-102?°C
  • Boiling Point: 425.5°C at 760 mmHg
  • Flash Point: 211.1°C
  • Refractive Index: 1.577
  • PSA: 49.69000
  • LogP: 1.08450

2-(3'-Fluorobenzyloxy)phenylboronic acid Security Information

  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3

2-(3'-Fluorobenzyloxy)phenylboronic acid Customs Data

  • HS CODE:2931900090
  • Customs Data:

    China Customs Code:

    2931900090

    Overview:

    2931900090. Other organic-Inorganic compound. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:6.5%. general tariff:30.0%

    Summary:

    2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%

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Additional information on 2-(3'-Fluorobenzyloxy)phenylboronic acid

2-(3'-Fluorobenzyloxy)phenylboronic Acid: A Comprehensive Overview

2-(3'-Fluorobenzyloxy)phenylboronic acid (CAS No: 871126-24-8) is a highly specialized organic compound that has garnered significant attention in the fields of organic synthesis, medicinal chemistry, and materials science. This compound is notable for its unique structure, which combines a boronic acid group with a fluorobenzyl ether moiety, making it a versatile building block in modern chemical research.

The molecular structure of 2-(3'-Fluorobenzyloxy)phenylboronic acid is characterized by a phenyl ring substituted with a boronic acid group at the para position and a fluorobenzyl ether group at the meta position. This arrangement imparts the compound with distinct electronic and steric properties, which are highly desirable in various chemical transformations. The presence of the boronic acid group renders this compound amenable to Suzuki-Miyaura coupling reactions, a cornerstone of cross-coupling chemistry.

Recent advancements in the synthesis and application of 2-(3'-Fluorobenzyloxy)phenylboronic acid have been documented in numerous scientific journals. For instance, researchers have explored its utility in the construction of biaryl compounds, which are critical intermediates in drug discovery and agrochemical development. The compound's ability to participate in palladium-catalyzed coupling reactions has been exploited to synthesize complex aromatic systems with high precision and efficiency.

In addition to its role in organic synthesis, 2-(3'-Fluorobenzyloxy)phenylboronic acid has found applications in materials science, particularly in the development of advanced materials such as organic light-emitting diodes (OLEDs) and polymer-based electronics. The fluorine atom in the benzyl ether group contributes to enhanced stability and electronic properties, making this compound a valuable component in next-generation electronic materials.

From an analytical standpoint, 2-(3'-Fluorobenzyloxy)phenylboronic acid can be characterized using a variety of spectroscopic techniques, including nuclear magnetic resonance (NMR), mass spectrometry (MS), and infrared spectroscopy (IR). These methods provide insights into the compound's molecular structure, purity, and reactivity under different conditions.

The synthesis of 2-(3'-Fluorobenzyloxy)phenylboronic acid typically involves multi-step processes that require precise control over reaction conditions to ensure high yields and product quality. One common approach involves the coupling of aryl boronic acids with activated aromatic systems via transition-metal catalysis. Researchers have optimized these methods to minimize side reactions and maximize selectivity.

Looking ahead, the continued exploration of 2-(3'-Fluorobenzyloxy)phenylboronic acid is expected to yield further breakthroughs in its application across diverse chemical disciplines. Its unique combination of functional groups positions it as an essential tool for advancing both fundamental and applied research.

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