2-(4-Fluorophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane - ≥95% , CAS No.1029653-69-7

CAS: 1029653-69-7 Cat. No.: F1000828 Molecular Weight: 222.07 PubChem CID: 2783134

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(CC(O1)(C)C)C)C2=CC=C(C=C2)F
• IUPAC Name: 2-(4-fluorophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
• InChIKey: ARFOLXGRXVAHCE-UHFFFAOYSA-N
• INCHI: 1S/C12H16BFO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3
• Isomeric SMILES: B1(OC(CC(O1)(C)C)C)C2=CC=C(C=C2)F
• PubChem CID: 2783134
• Molecular Weight: 222.07

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organofluorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organoboron compound - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organooxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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

• Molecular Weight: 222.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 222.123 Da
• Monoisotopic Mass: 222.123 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 239.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3