(3-Chloronaphthalen-2-yl)boronic acid - ≥95% , CAS No.1873273-39-2

CAS: 1873273-39-2 Cat. No.: C1228321 EC Number: 819-927-4 PubChem CID: 90487829

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=CC=CC=C2C=C1Cl)(O)O
• IUPAC Name: (3-chloronaphthalen-2-yl)boronic acid
• InChIKey: UFWZIXJDUGBBEP-UHFFFAOYSA-N
• INCHI: 1S/C10H8BClO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,13-14H
• Isomeric SMILES: B(C1=CC2=CC=CC=C2C=C1Cl)(O)O
• Alternate CAS: 1873273-39-2
• PubChem CID: 90487829

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Chloronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Chloronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloronaphthalenes
• Alternative Parents: Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organochlorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Chloronaphthalene - Aryl halide - Aryl chloride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organic metalloid moeity - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloronaphthalenes. These are aromatic heterocyclic compounds containing a naphthalene moiety substituted at one or more positions by a chlorine 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: 206.430 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 206.031 Da
• Monoisotopic Mass: 206.031 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 201.000
• 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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