3-Fluoro-4-methoxyphenylboronic acid, pinacol ester - ≥96% , CAS No.754226-34-1

CAS: 754226-34-1 Cat. No.: F186423 Molecular Weight: 252.1 EC Number: 675-081-4

GRADE & PURITY ≥96%

Synonyms

3-fluoro-4-methoxyphenylboronic acid, pinacol ester | Z1336745132 | 2-(3-Fluoro-4-methoxy-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane | 3-Fluoro-4-methoxyphenylboronic acid pinacol ester | DTXSID40374595 | AKOS015960095 | EN300-1425810 | 2-(3-fluoro-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-fluoro-4-methoxyphenylboronic acid, pinacol ester | Z1336745132 | 2-(3-Fluoro-4-methoxy-phenyl)-4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolane | 3-Fluoro-4-methoxyphenylboronic acid pinacol ester | DTXSID40374595 | AKOS015960095 | EN300-1425810 | 2-(3-fluoro-

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488193117
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC)F
• IUPAC Name: 2-(3-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: BCVSHUZDQUHOQZ-UHFFFAOYSA-N
• INCHI: 1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)9-6-7-11(16-5)10(15)8-9/h6-8H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC)F
• Molecular Weight: 252.1
• Reaxy-Rn: 23977900
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23977900&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Fluorobenzenes Alkyl aryl ethers Aryl fluorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organofluorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Ether - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organofluoride - Organic oxygen compound - Organoboron compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 252.090 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 252.133 Da
• Monoisotopic Mass: 252.133 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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