Hexylboronic acid pinacol ester - ≥97% , CAS No.86308-26-1

CAS: 86308-26-1 Cat. No.: H331845 Molecular Weight: 212.14

GRADE & PURITY ≥97%

Synonyms

1,3,2-Dioxaborolane, 2-hexyl-4,4,5,5-tetramethyl- | 2-Hexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | DTXSID50448433 | Hexylboronic acid pinacol ester | SCHEMBL15928015 | AKOS028111967 | BS-51462 | E76883 | Hexylboronic acid pinacol ester, 97% | MFCD08457

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1, 3, 2-Dioxaborolane, 2-hexyl-4, 4, 5, 5-tetramethyl- | 2-Hexyl-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | DTXSID50448433 | Hexylboronic acid pinacol ester | SCHEMBL15928015 | AKOS028111967 | BS-51462 | E76883 | Hexylboronic acid pinacol ester, 97% | MFCD08457

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196935
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)CCCCCC
• IUPAC Name: 2-hexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• InChIKey: LDPMCSWZEGKWLC-UHFFFAOYSA-N
• INCHI: 1S/C12H25BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h6-10H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)CCCCCC
• WGK Germany: 3
• Molecular Weight: 212.14
• Reaxy-Rn: 9259969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9259969&ln=

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 Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3,2-dioxaborolane - Boronic acid ester - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Monoalkylborane - Alkylborane - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - 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

• Sensitivity: Moisture sensitive
• Refractive Index: 1.426
• Flash Point(°F): 183.2 °F
• Flash Point(°C): 84 °C
• Boil Point(°C): ~238.1° C at 760 mmHg (Predicted)
• Molecular Weight: 212.140 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 212.195 Da
• Monoisotopic Mass: 212.195 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 186.000
• 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