(3-Amino-5-fluoro-2-methylphenyl)boronic acid pinacol ester - ≥95% , CAS No.1418128-33-2

CAS: 1418128-33-2 Cat. No.: A1342970 Molecular Weight: 251.11 EC Number: 873-232-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2C)N)F
• IUPAC Name: 5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• InChIKey: BHHFDPDYGAZFIE-UHFFFAOYSA-N
• INCHI: 1S/C13H19BFNO2/c1-8-10(6-9(15)7-11(8)16)14-17-12(2,3)13(4,5)18-14/h6-7H,16H2,1-5H3
• Molecular Weight: 251.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Fluorobenzenes Aryl fluorides Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Primary amines Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Aminotoluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic metalloid moeity - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• 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: 251.110 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 251.149 Da
• Monoisotopic Mass: 251.149 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 308.000
• 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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