2,4-Bis(trifluoromethyl)phenylboronic acid pinacol ester - ≥98% , CAS No.1073353-65-7

CAS: 1073353-65-7 Cat. No.: B179248 Molecular Weight: 340.1

GRADE & PURITY ≥98%

Synonyms

2,4-Bis(trifluoromethyl)phenylboronic acid, pinacol ester | 2,4-Bis(trifluoromethyl)phenylboronic acid pinacol ester | MB08274 | MFCD09953467 | AS-49784 | 2,4-BIS(TRIFLUOROMETHYL)BENZENEBORONIC ACID PINACOL ESTER | RHUHVJUDRBNCNY-UHFFFAOYSA-N | N10563 | D

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4-Bis(trifluoromethyl)phenylboronic acid, pinacol ester | 2, 4-Bis(trifluoromethyl)phenylboronic acid pinacol ester | MB08274 | MFCD09953467 | AS-49784 | 2, 4-BIS(TRIFLUOROMETHYL)BENZENEBORONIC ACID PINACOL ESTER | RHUHVJUDRBNCNY-UHFFFAOYSA-N | N10563 | D

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201342
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: RHUHVJUDRBNCNY-UHFFFAOYSA-N
• INCHI: 1S/C14H15BF6O2/c1-11(2)12(3,4)23-15(22-11)10-6-5-8(13(16,17)18)7-9(10)14(19,20)21/h5-7H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F
• Molecular Weight: 340.1
• Reaxy-Rn: 26894199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26894199&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: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Alkyl halide - 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: 340.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 340.107 Da
• Monoisotopic Mass: 340.107 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 430.000
• 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

XLogP3