4-Fluoro-2-hydroxyphenylboronic acid - ≥96% , CAS No.850568-00-2

CAS: 850568-00-2 Cat. No.: F187021 Molecular Weight: 155.9 EC Number: 690-438-4

GRADE & PURITY ≥96%

Synonyms

AKOS006222704 | FT-0686861 | AMY29937 | Y11016 | SY058760 | MFCD04115662 | 4-FLUORO-2-HYDROXYPHENYLBORONICACID | DTXSID10397579 | (4-fluoro-2-hydroxyphenyl)boronic acid | (4-fluoro-2-hydroxy-phenyl)boronic Acid | A863761 | DS-13872 | KOFNQIAWWVBBJZ-UHFFFA

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS006222704 | FT-0686861 | AMY29937 | Y11016 | SY058760 | MFCD04115662 | 4-FLUORO-2-HYDROXYPHENYLBORONICACID | DTXSID10397579 | (4-fluoro-2-hydroxyphenyl)boronic acid | (4-fluoro-2-hydroxy-phenyl)boronic Acid | A863761 | DS-13872 | KOFNQIAWWVBBJZ-UHFFFA

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762783
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762783
• Canonical Smiles: B(C1=C(C=C(C=C1)F)O)(O)O
• IUPAC Name: (4-fluoro-2-hydroxyphenyl)boronic acid
• InChIKey: KOFNQIAWWVBBJZ-UHFFFAOYSA-N
• INCHI: 1S/C6H6BFO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9-11H
• Isomeric SMILES: B(C1=C(C=C(C=C1)F)O)(O)O
• Molecular Weight: 155.9
• Reaxy-Rn: 14394282
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14394282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 M-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: M-fluorophenols
• Alternative Parents: Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organic metalloid moeity - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-fluorophenols. These are fluorophenols carrying a iodine at the C3 position of the benzene ring.
• 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: 155.920 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 156.039 Da
• Monoisotopic Mass: 156.039 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 133.000
• 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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