Octadecylboronic acid , CAS No.4445-09-4

CAS: 4445-09-4 Cat. No.: O290784

Synonyms

1-OCTADECANEBORONIC ACID | SCHEMBL6805211 | OCTADECYLBORONICACID | AKOS015839784 | BS-23816 | DTXSID70196181 | OCTADECYLBORONIC ACID | MFCD00045717 | BRN 1772489 | n-Octadecyldihydroxyborane | 1-Stearylboronic acid | Boronic acid, octadecyl-

Storage

Room temperature

Specifications

Sinónimos

1-OCTADECANEBORONIC ACID | SCHEMBL6805211 | OCTADECYLBORONICACID | AKOS015839784 | BS-23816 | DTXSID70196181 | OCTADECYLBORONIC ACID | MFCD00045717 | BRN 1772489 | n-Octadecyldihydroxyborane | 1-Stearylboronic acid | Boronic acid, octadecyl-

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: B(CCCCCCCCCCCCCCCCCC)(O)O
• IUPAC Name: octadecylboronic acid
• InChIKey: HGDBMZFQJKWYNK-UHFFFAOYSA-N
• INCHI: 1S/C18H39BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h20-21H,2-18H2,1H3
• Isómeros SMILES: B(CCCCCCCCCCCCCCCCCC)(O)O
• Reaxy-Rn: 1772489
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1772489&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Boronic acid derivatives
• Subclass: Boronic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acids
• Alternative Parents: Organic metalloid salts Organic oxygen compounds Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Boronic acid - Organic metalloid salt - Organic oxygen compound - Monoalkylborane - Alkylborane - Hydrocarbon derivative - Organic salt - Organoboron compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as boronic acids. These are compounds comprising the boronic acid functional group RB(O)O (R,R'=alkyl, aryl).
• 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

• Punto de ebullición (°C): ~419° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 169.03° C (Predicted)
• Peso molecular: 298.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 17
• Exact Mass: 298.304 Da
• Monoisotopic Mass: 298.304 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 21
• 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

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