4-(Trifluoromethyl)-1-cyclohexene-1-boronic acid pinacol ester - ≥97% , CAS No.683242-93-5

CAS: 683242-93-5 Cat. No.: T634366 Molecular Weight: 276.11 EC Number: 169-958-6 PubChem CID: 11565340

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1781755 | AKOS016003779 | SY246393 | 4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)cyclohex-1-en-1-yl]-[1,3,2] dioxaborolane | 4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane | 4-Trifluoromethylcyclohex-1-enyl-1-boroni

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1781755 | AKOS016003779 | SY246393 | 4, 4, 5, 5-Tetramethyl-2-[4-(trifluoromethyl)cyclohex-1-en-1-yl]-[1, 3, 2] dioxaborolane | 4, 4, 5, 5-Tetramethyl-2-[4-(trifluoromethyl)-1-cyclohexen-1-yl]-1, 3, 2-dioxaborolane | 4-Trifluoromethylcyclohex-1-enyl-1-boroni

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)C(F)(F)F
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
• InChIKey: WZIGWZGLMLDGKU-UHFFFAOYSA-N
• INCHI: 1S/C13H20BF3O2/c1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17/h7,9H,5-6,8H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)C(F)(F)F
• Alternate CAS: 683242-93-5
• PubChem CID: 11565340
• Molecular Weight: 276.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Dioxaborolanes Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organofluorides Organoboron compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3,2-dioxaborolane - Boronic acid ester - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organofluoride - Organoboron compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
• 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: 276.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 276.151 Da
• Monoisotopic Mass: 276.151 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 372.000
• 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