E-2-[3,5-Bis(trifluoromethyl)phenyl]vinylboronic acid pinacol ester - ≥95% , CAS No.1073354-87-6

CAS: 1073354-87-6 Cat. No.: E179260 Molecular Weight: 366.1

GRADE & PURITY ≥95%

Synonyms

(E)-2-(3,5-Bis(trifluoromethyl)styryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2-{(E)-2-[3,5-Bis(trifluoromethyl)phenyl]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | A895472 | 2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(E)-2-(3, 5-Bis(trifluoromethyl)styryl)-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | 2-{(E)-2-[3, 5-Bis(trifluoromethyl)phenyl]ethenyl}-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | A895472 | 2-[(E)-2-[3, 5-bis(trifluoromethyl)phenyl]ethenyl]-4, 4, 5, 5-tetramethyl-1,

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C=CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: 2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: FNYGUDITBZMNGD-AATRIKPKSA-N
• INCHI: 1S/C16H17BF6O2/c1-13(2)14(3,4)25-17(24-13)6-5-10-7-11(15(18,19)20)9-12(8-10)16(21,22)23/h5-9H,1-4H3/b6-5+
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• Molecular Weight: 366.1
• Reaxy-Rn: 29630855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29630855&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Styrenes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organofluorides Organoboron compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Styrene - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organooxygen compound - Organofluoride - Organoboron compound - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 366.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 366.123 Da
• Monoisotopic Mass: 366.123 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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