4-Carboxy-3-fluorophenylboronic acid (contains varying amounts of anhydride) - ≥98% , CAS No.120153-08-4

CAS: 120153-08-4 Cat. No.: C120100 Molecular Weight: 183.93 EC Number: 675-639-7

GRADE & PURITY ≥98%

Synonyms

PS-9412 | DTXSID90376807 | 4-Carboxy-3-fluorophenylboronicacid | UNII-MT2PH75ZYW | 4-Carboxy-3-fluorophenylboronic acid, AldrichCPR | Z1171974293 | BENZOIC ACID, 4-BORONO-2-FLUORO- | CZDWJVSOQOMYGC-UHFFFAOYSA-N | 4-borono-2-fluorobenzoic acid | (4-carboxy

Storage

Room temperature

Shipped In

Normal

Overview

4-Carboxy-3-fluorobenzeneboronic acid is used as intermediates. Also used in the coupling reaction.

Specifications

Synonyms

PS-9412 | DTXSID90376807 | 4-Carboxy-3-fluorophenylboronicacid | UNII-MT2PH75ZYW | 4-Carboxy-3-fluorophenylboronic acid, AldrichCPR | Z1171974293 | BENZOIC ACID, 4-BORONO-2-FLUORO- | CZDWJVSOQOMYGC-UHFFFAOYSA-N | 4-borono-2-fluorobenzoic acid | (4-carboxy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761725
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761725
• Canonical Smiles: B(C1=CC(=C(C=C1)C(=O)O)F)(O)O
• IUPAC Name: 4-borono-2-fluorobenzoic acid
• InChIKey: CZDWJVSOQOMYGC-UHFFFAOYSA-N
• INCHI: 1S/C7H6BFO4/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H,10,11)
• Isomeric SMILES: B(C1=CC(=C(C=C1)C(=O)O)F)(O)O
• Molecular Weight: 183.93
• Reaxy-Rn: 10433663
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10433663&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic metalloid salt - Organohalogen compound - Organooxygen compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organoboron compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on 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

• Solubility: Soluble in water
• Melt Point(°C): 236-240°C
• Molecular Weight: 183.930 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 184.034 Da
• Monoisotopic Mass: 184.034 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• 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

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