(2，3-Dihydro-1H-inden-5-yl)boronic acid - ≥95% , CAS No.196861-31-1

CAS: 196861-31-1 Cat. No.: B730545 Peso molecular: 162 Número EC: 825-170-0 PubChem CID: 22240187

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: B(C1=CC2=C(CCC2)C=C1)(O)O
• IUPAC Name: 2,3-dihydro-1H-inden-5-ylboronic acid
• InChIKey: QWMCFBNRPCHLHT-UHFFFAOYSA-N
• INCHI: 1S/C9H11BO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6,11-12H,1-3H2
• Isómeros SMILES: B(C1=CC2=C(CCC2)C=C1)(O)O
• PubChem CID: 22240187
• Peso molecular: 162

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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: 162.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 162.085 Da
• Monoisotopic Mass: 162.085 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• 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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