3-Fluoro-4-(pyrrolidine-1-carbonyl)phenylboronic acid - ≥98% , CAS No.874289-09-5

CAS: 874289-09-5 Cat. No.: F732170 Molecular Weight: 237.04 EC Number: 691-221-7 PubChem CID: 44717469

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C=C1)C(=O)N2CCCC2)F)(O)O
• IUPAC Name: [3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
• InChIKey: CAXRHKUORHQHNG-UHFFFAOYSA-N
• INCHI: 1S/C11H13BFNO3/c13-10-7-8(12(16)17)3-4-9(10)11(15)14-5-1-2-6-14/h3-4,7,16-17H,1-2,5-6H2
• Isomeric SMILES: B(C1=CC(=C(C=C1)C(=O)N2CCCC2)F)(O)O
• PubChem CID: 44717469
• Molecular Weight: 237.04

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 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives N-acylpyrrolidines Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Boronic acids Amino acids and derivatives Tertiary amines Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - N-acylpyrrolidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Tertiary amine - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of 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

• Melt Point(°C): 107-109
• Molecular Weight: 237.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.097 Da
• Monoisotopic Mass: 237.097 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 284.000
• 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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