3-Fluoro-2-formylphenylboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.871126-15-7

CAS: 871126-15-7 Cat. No.: F139364 Molecular Weight: 167.93 EC Number: 623-099-8

GRADE & PURITY ≥95%

Synonyms

AC-29242 | FT-0749007 | Z1198277521 | (3-Fluoro-2-formylphenyl)boronic acid | (3-Fluoro-2-formyl-phenyl)boronic acid | SCHEMBL3973764 | A848933 | Boronic acid, B-(3-fluoro-2-formylphenyl)- | MFCD10697421 | AM808074 | DTXSID90696532 | Boronic acid, (3-fluo

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

application：

Undergoes unprecedented tautomeric rearrangement in solution

Specifications

Synonyms

AC-29242 | FT-0749007 | Z1198277521 | (3-Fluoro-2-formylphenyl)boronic acid | (3-Fluoro-2-formyl-phenyl)boronic acid | SCHEMBL3973764 | A848933 | Boronic acid, B-(3-fluoro-2-formylphenyl)- | MFCD10697421 | AM808074 | DTXSID90696532 | Boronic acid, (3-fluo

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C(=CC=C1)F)C=O)(O)O
• IUPAC Name: (3-fluoro-2-formylphenyl)boronic acid
• InChIKey: GVHWLCYABLWGIR-UHFFFAOYSA-N
• INCHI: 1S/C7H6BFO3/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-4,11-12H
• Isomeric SMILES: B(C1=C(C(=CC=C1)F)C=O)(O)O
• WGK Germany: 3
• Molecular Weight: 167.93
• Reaxy-Rn: 10658160
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10658160&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Fluorobenzenes Aryl fluorides Vinylogous halides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Fluorobenzene - Aryl-aldehyde - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic metalloid moeity - Organohalogen compound - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Solubility: Slightly soluble in water.
• Sensitivity: Sensitive to air; Sensitive to light; Sensitive to heat
• Melt Point(°C): 129 °C
• Molecular Weight: 167.930 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.039 Da
• Monoisotopic Mass: 168.039 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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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