(3-((Tert-butoxycarbonyl)amino)-4-fluorophenyl)boronic acid - ≥98% , CAS No.1704069-72-6

CAS: 1704069-72-6 Cat. No.: T1310635 Molecular Weight: 255.05

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)F)NC(=O)OC(C)(C)C)(O)O
• IUPAC Name: [4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
• InChIKey: PPCCJWGXGNNJOM-UHFFFAOYSA-N
• INCHI: 1S/C11H15BFNO4/c1-11(2,3)18-10(15)14-9-6-7(12(16)17)4-5-8(9)13/h4-6,16-17H,1-3H3,(H,14,15)
• Molecular Weight: 255.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Fluorobenzenes Aryl fluorides Carbamate esters Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbamic acid ester - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organic nitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

• Molecular Weight: 255.050 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 255.108 Da
• Monoisotopic Mass: 255.108 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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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