3-(Ethoxycarbonyl)-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.874219-36-0

CAS: 874219-36-0 Cat. No.: E290704 Molecular Weight: 211.99 EC Number: 834-014-0

GRADE & PURITY ≥97%

Synonyms

E1187 | 3-(Ethoxycarbonyl)-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) | (3-(ethoxycarbonyl)-4-fluorophenyl)boronic acid | (3-Ethoxycarbonyl-4-fluorophenyl)boronicacid | 3-(Ethoxycarbonyl)-4-fluorobenzeneboronic acid | 3-ETHOXYCARBO

Storage

Room temperature

Specifications

Synonyms

E1187 | 3-(Ethoxycarbonyl)-4-fluorophenylboronic Acid (contains varying amounts of Anhydride) | (3-(ethoxycarbonyl)-4-fluorophenyl)boronic acid | (3-Ethoxycarbonyl-4-fluorophenyl)boronicacid | 3-(Ethoxycarbonyl)-4-fluorobenzeneboronic acid | 3-ETHOXYCARBO

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200719
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200719
• Canonical Smiles: B(C1=CC(=C(C=C1)F)C(=O)OCC)(O)O
• IUPAC Name: (3-ethoxycarbonyl-4-fluorophenyl)boronic acid
• InChIKey: YCXMTPOFCTUKTB-UHFFFAOYSA-N
• INCHI: 1S/C9H10BFO4/c1-2-15-9(12)7-5-6(10(13)14)3-4-8(7)11/h3-5,13-14H,2H2,1H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)F)C(=O)OCC)(O)O
• Molecular Weight: 211.99
• Reaxy-Rn: 18954490
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18954490&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 Organooxygen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic metalloid salt - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic metalloid moeity - 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): 152 °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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