2-Cyclohexyl-1,3,6,2-dioxazaborocane - ≥95% , CAS No.122035-40-9

CAS: 122035-40-9 Cat. No.: C1042977 Peso molecular: 197.09 PubChem CID: 13926504

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B1(OCCNCCO1)C2CCCCC2
• IUPAC Name: 2-cyclohexyl-1,3,6,2-dioxazaborocane
• InChIKey: ZEWXJJCKWJZWQY-UHFFFAOYSA-N
• INCHI: 1S/C10H20BNO2/c1-2-4-10(5-3-1)11-13-8-6-12-7-9-14-11/h10,12H,1-9H2
• Isómeros SMILES: B1(OCCNCCO1)C2CCCCC2
• PubChem CID: 13926504
• Peso molecular: 197.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Oxacyclic compounds Organic metalloid salts Dialkylamines Azacyclic compounds Organooxygen compounds Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Boronic acid ester - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Alkylborane - Monoalkylborane - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 197.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 197.159 Da
• Monoisotopic Mass: 197.159 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 154.000
• 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