[4-(ethoxycarbonyl)-3-fluorophenyl]boronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.874288-38-7

CAS: 874288-38-7 Cat. No.: E134466 Molecular Weight: 211.98 EC Number: 672-937-9

GRADE & PURITY ≥98%

Synonyms

AS-18759 | 4-Ethoxycarbonyl-3-fluorophenylboronic acid | (4-ethoxycarbonyl-3-fluorophenyl)boronic acid | (4-ethoxycarbonyl-3-fluoro-phenyl)boronic Acid | SCHEMBL763540 | CXSPPZZTTSHTMP-UHFFFAOYSA-N | 4-(Ethoxycarbonyl)-3-fluorobenzeneboronic acid | 4-Etho

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AS-18759 | 4-Ethoxycarbonyl-3-fluorophenylboronic acid | (4-ethoxycarbonyl-3-fluorophenyl)boronic acid | (4-ethoxycarbonyl-3-fluoro-phenyl)boronic Acid | SCHEMBL763540 | CXSPPZZTTSHTMP-UHFFFAOYSA-N | 4-(Ethoxycarbonyl)-3-fluorobenzeneboronic acid | 4-Etho

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 488193351
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193351
• Canonical Smiles: B(C1=CC(=C(C=C1)C(=O)OCC)F)(O)O
• IUPAC Name: (4-ethoxycarbonyl-3-fluorophenyl)boronic acid
• InChIKey: CXSPPZZTTSHTMP-UHFFFAOYSA-N
• INCHI: 1S/C9H10BFO4/c1-2-15-9(12)7-4-3-6(10(13)14)5-8(7)11/h3-5,13-14H,2H2,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)C(=O)OCC)F)(O)O
• Molecular Weight: 211.98
• Reaxy-Rn: 19144198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19144198&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Organic metalloid salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organoboron compound - Organofluoride - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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
• Melt Point(°C): 161 °C
• Molecular Weight: 211.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.066 Da
• Monoisotopic Mass: 212.066 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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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