1-Propylboronic acid catechol ester - ≥95% , CAS No.40218-49-3

CAS: 40218-49-3 Cat. No.: P1069891 Summenformel: C₉H₁₁BO₂ Molekulargewicht: 162 EG-Nummer: 626-023-1 PubChem CID: 5128447

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: B1(OC2=CC=CC=C2O1)CCC
• IUPAC Name: 2-propyl-1,3,2-benzodioxaborole
• InChIKey: VIKLNEIFCBHZLL-UHFFFAOYSA-N
• INCHI: 1S/C9H11BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3
• Isomere SMILES: B1(OC2=CC=CC=C2O1)CCC
• PubChem CID: 5128447
• Molekulargewicht: 162

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Boronic acid esters Oxacyclic compounds Organic metalloid salts Organooxygen compounds Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Boronic acid ester - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Monoalkylborane - Alkylborane - Hydrocarbon derivative - Organooxygen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 162.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 162.085 Da
• Monoisotopic Mass: 162.085 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 137.000
• 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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