3-tert-Butylcarbamoyl-4-fluorobenzeneboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.874219-26-8

CAS: 874219-26-8 Cat. No.: B301429 Molecular Weight: 239.05

GRADE & PURITY ≥95%

Synonyms

874219-26-8|(3-(tert-Butylcarbamoyl)-4-fluorophenyl)boronic acid|3-(TERT-BUTYLCARBAMOYL)-4-FLUOROPHENYLBORONIC ACID|[3-(tert-butylcarbamoyl)-4-fluorophenyl]boronic acid|3-(tert-Butylcarbamoyl)-4-fluorobenzeneboronic acid|3-tert-Butylcarbamoyl-4-fluorobenz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

874219-26-8 | (3-(tert-Butylcarbamoyl)-4-fluorophenyl)boronic acid | 3-(TERT-BUTYLCARBAMOYL)-4-FLUOROPHENYLBORONIC ACID | [3-(tert-butylcarbamoyl)-4-fluorophenyl]boronic acid | 3-(tert-Butylcarbamoyl)-4-fluorobenzeneboronic acid | 3-tert-Butylcarbamoyl-4-fluorobenz

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488201081
• Canonical Smiles: B(C1=CC(=C(C=C1)F)C(=O)NC(C)(C)C)(O)O
• IUPAC Name: [3-(tert-butylcarbamoyl)-4-fluorophenyl]boronic acid
• InChIKey: KHTWLZNHMILCQS-UHFFFAOYSA-N
• INCHI: 1S/C11H15BFNO3/c1-11(2,3)14-10(15)8-6-7(12(16)17)4-5-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
• Isomeric SMILES: B(C1=CC(=C(C=C1)F)C(=O)NC(C)(C)C)(O)O
• Molecular Weight: 239.05
• Reaxy-Rn: 38919936
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38919936&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 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 Fluorobenzenes Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic 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): 218-220℃
• Molecular Weight: 239.050 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 239.113 Da
• Monoisotopic Mass: 239.113 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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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