B-Methoxy-9-BBN solution - 1.0 M in hexanes , CAS No.38050-71-4

CAS: 38050-71-4 Cat. No.: B432574 Formula: C₉H₁₇BO Molecular Weight: 152.04

GRADE & PURITY 1.0 M in hexanes

Synonyms

DTXSID80191465 | J-519514 | b-methoxy-9-bbn | 9-Borabicyclo[3.3.1]nonane, 9-methoxy- | AMY14867 | EINECS 253-758-1 | SCHEMBL925548 | 9-Methoxy-9-borabicyclo[3.3.1]nonane | 9-methoxy-9-bora-bicyclo[3.3.1]nonane | SCHEMBL925547 | FT-0653864 | 9-Methoxy-9-bo

Storage

Room temperature

Overview

Application

Pro-nucleophile and co-catalyst for indium-catalyzed allylations of methyl ethers and carbohydrate derivatives Catalyst for preparation of linear allenes from other allenes Reactant for: Stereoconvergent Suzuki cross-coupling reactions B-alkyl Suzuki-Miyaura cross-coupling reactions Preparation of borabicyclononanyl amino acid complexes for selective treatment of malignant melanoma Asymmetric synthesis of isomerically pure allenyl boranes through insertion and borotropic rearrangement

Specifications

Synonyms

DTXSID80191465 | J-519514 | b-methoxy-9-bbn | 9-Borabicyclo[3.3.1]nonane, 9-methoxy- | AMY14867 | EINECS 253-758-1 | SCHEMBL925548 | 9-Methoxy-9-borabicyclo[3.3.1]nonane | 9-methoxy-9-bora-bicyclo[3.3.1]nonane | SCHEMBL925547 | FT-0653864 | 9-Methoxy-9-bo

Specifications & Purity

1.0 M in hexanes

Storage

Room temperature

Names and Identifiers

Canonical Smiles

B1(C2CCCC1CCC2)OC

IUPAC Name

9-methoxy-9-borabicyclo[3.3.1]nonane

InChIKey

UNGDGQYONLTNJZ-UHFFFAOYSA-N

INCHI

1S/C9H17BO/c1-11-10-8-4-2-5-9(10)7-3-6-8/h8-9H,2-7H2,1H3

Isomeric SMILES

B1(C2CCCC1CCC2)OC

WGK Germany

3

Molecular Weight

152.04

Reaxy-Rn

605800

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605800&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Metalloheterocyclic compounds
      • Subclass Borinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Metalloheterocyclic compounds
• Subclass: Borinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Borinanes
• Alternative Parents: Organic metalloid salts Dialkylboranes Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Borinane - Dialkylborane - Organic metalloid salt - Organic oxygen compound - Alkylborane - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as borinanes. These are organic heterocyclic compounds containing a saturated aliphatic six-membered ring consisting of five carbon atoms and one boron atom.
• 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: 152.040 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 152.137 Da
• Monoisotopic Mass: 152.137 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 116.000
• 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