Tri-sec-butylborane - 1.0 M in THF , CAS No.1113-78-6

CAS: 1113-78-6 Cat. No.: T140660 Formula: [C₂H₅CH(CH₃)]₃B Molecular Weight: 182.15 EC Number: 214-209-1 PubChem CID: 102559

GRADE & PURITY 1.0 M in THF

Synonyms

tri-sec-butylboron | YUPAWYWJNZDARM-UHFFFAOYSA-N | DTXSID30883646 | tris(butan-2-yl)borane | tri-sec butylborane | AKOS015918439 | tri-s-butylboron | tri-s-butyl-borane | EINECS 214-209-1 | tri(butan-2-yl)borane

Storage

Room temperature

Shipped In

Normal

Overview

Catalyst for: · Allylic alkylations for synthesis of unsaturated aldehydes and alcohols. · Cis-addition of carbon-hydrogen bonds of pyrroles and thiophenes to alkynes. · Borane-induced radical reduction of alkenyl and alkynyliodanes. · Initiating polymerization for synthesis of polymethylenes and ethylene-propylene. · Asymmetric synthesis of vinylglycidols. · Asymmetric addition of alcohols to vinyl epoxides.

Specifications

Synonyms

tri-sec-butylboron | YUPAWYWJNZDARM-UHFFFAOYSA-N | DTXSID30883646 | tris(butan-2-yl)borane | tri-sec butylborane | AKOS015918439 | tri-s-butylboron | tri-s-butyl-borane | EINECS 214-209-1 | tri(butan-2-yl)borane

Specifications & Purity

1.0 M in THF

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Pubchem Sid

504756526

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756526

Canonical Smiles

B(C(C)CC)(C(C)CC)C(C)CC

IUPAC Name

tri(butan-2-yl)borane

InChIKey

YUPAWYWJNZDARM-UHFFFAOYSA-N

INCHI

1S/C12H27B/c1-7-10(4)13(11(5)8-2)12(6)9-3/h10-12H,7-9H2,1-6H3

Isomeric SMILES

B(C(C)CC)(C(C)CC)C(C)CC

WGK Germany

1

PubChem CID

102559

UN Number

2056

Packing Group

II

Molecular Weight

182.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organoboron compounds
        • Level5 Alkylboranes
          • Level6 Trialkylboranes

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organoboron compounds
• Intermediate Tree Nodes: Alkylboranes
• Direct Parent: Trialkylboranes
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkylborane - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylboranes. These are organoboron compounds where the boron atom is substituted by only three alkyl 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: 182.160 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 182.221 Da
• Monoisotopic Mass: 182.221 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 98.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1113-78-6, the molecular formula is C12H27B, and the molecular weight is 182.15 g/mol. InChIKey YUPAWYWJNZDARM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.