2-Fluoro-4-formylphenylboronic Acid (contains varying amounts of Anhydride) - ≥95% , CAS No.871126-22-6

CAS: 871126-22-6 Cat. No.: F139365 Molecular Weight: 167.93 EC Number: 811-898-6

GRADE & PURITY ≥95%

Synonyms

AB31110 | 2-Fluoro-4-formylphenylboronicacid | (2-Fluoro-4-formylphenyl)boronic acid | YSWG468 | 2-FLUORO-4-FORMYLBENZENEBORONIC ACID | 2-Fluoro-4-formylphenylboronic Acid (contains varying amounts of Anhydride) | BORONIC ACID, B-(2-FLUORO-4-FORMYLPHENYL)

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AB31110 | 2-Fluoro-4-formylphenylboronicacid | (2-Fluoro-4-formylphenyl)boronic acid | YSWG468 | 2-FLUORO-4-FORMYLBENZENEBORONIC ACID | 2-Fluoro-4-formylphenylboronic Acid (contains varying amounts of Anhydride) | BORONIC ACID, B-(2-FLUORO-4-FORMYLPHENYL)

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768308
• Canonical Smiles: B(C1=C(C=C(C=C1)C=O)F)(O)O
• IUPAC Name: (2-fluoro-4-formylphenyl)boronic acid
• InChIKey: OAEJODVYVOAOPH-UHFFFAOYSA-N
• INCHI: 1S/C7H6BFO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-4,11-12H
• Isomeric SMILES: B(C1=C(C=C(C=C1)C=O)F)(O)O
• WGK Germany: 3
• Molecular Weight: 167.93
• Reaxy-Rn: 20476467
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20476467&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 Boronic acids Organic metalloid salts Organofluorides Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Aryl-aldehyde - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Aldehyde - Organohalogen compound - Organoboron compound - Organofluoride - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: Soluble in Methanol
• Sensitivity: Air Sensitive；heat sensitive
• Melt Point(°C): 178 °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

XLogP3

References

1. Ran Chen, Zihao Mao, Zhongwei An, Xinbing Chen, Pei Chen.  (2023)  Fluorination Improves the Electro-Optical Properties of Benzoxazole-Terminated Liquid Crystals in High Birefringence Liquid Crystal Mixtures: Experimental and Theoretical Investigations.  MOLECULES,  28  (7): (3019).  [PMID:37049783] [10.3390/molecules28073019]