4,4'-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)biphenyl - ≥98%(HPLC) , CAS No.207611-87-8

CAS: 207611-87-8 Cat. No.: B152781 Molecular Weight: 406.14 EC Number: 805-574-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

BIPHENYL-4,4'-DIBORONIC ACID BIS(PINACOL) ESTER | INNVTCAYPFZCAL-UHFFFAOYSA-N | SCHEMBL2707320 | 4,4'-BIPHENYLDIBORONIC ACID PINACOL ESTER | B4166 | 4,4,5,5-tetramethyl-2-[4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-4-yl]-1,3,2-dioxab

Storage

Room temperature

Shipped In

Normal

Overview

Biphenyl-4,4'-diboronic acid bis(pinacol) ester is used as pharmaceutical intermediate.

Specifications

Synonyms

BIPHENYL-4, 4'-DIBORONIC ACID BIS(PINACOL) ESTER | INNVTCAYPFZCAL-UHFFFAOYSA-N | SCHEMBL2707320 | 4, 4'-BIPHENYLDIBORONIC ACID PINACOL ESTER | B4166 | 4, 4, 5, 5-tetramethyl-2-[4'-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-[1, 1'-biphenyl]-4-yl]-1, 3, 2-dioxab

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196696
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196696
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
• InChIKey: INNVTCAYPFZCAL-UHFFFAOYSA-N
• INCHI: 1S/C24H32B2O4/c1-21(2)22(3,4)28-25(27-21)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29-23(5,6)24(7,8)30-26/h9-16H,1-8H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=C(C=C3)B4OC(C(O4)(C)C)(C)C
• Molecular Weight: 406.14
• Reaxy-Rn: 8010903
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8010903&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Solubility: Slightly soluble in water.
• Melt Point(°C): 262°C
• Molecular Weight: 406.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 406.249 Da
• Monoisotopic Mass: 406.249 Da
• Topological Polar Surface Area: 36.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 531.000
• 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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