(3，5-Dichloro-4-hydroxyphenyl)boronicacid - ≥95% , CAS No.1335048-35-5

CAS: 1335048-35-5 Cat. No.: B692748 Molecular Weight: 206.82 PubChem CID: 57497327

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: NULL

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C(=C1)Cl)O)Cl)(O)O
• IUPAC Name: (3,5-dichloro-4-hydroxyphenyl)boronic acid
• InChIKey: PLWASSWLQMNNCS-UHFFFAOYSA-N
• INCHI: 1S/C6H5BCl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10-12H
• Isomeric SMILES: B(C1=CC(=C(C(=C1)Cl)O)Cl)(O)O
• PubChem CID: 57497327
• Molecular Weight: 206.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: O-chlorophenols Aryl chlorides Boronic acids Organic metalloid salts Organooxygen compounds Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - 2-halophenol - 2-chlorophenol - Phenol - Aryl chloride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 206.820 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 205.971 Da
• Monoisotopic Mass: 205.971 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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