3-Bromo-5-chloro-4-fluorophenol - ≥97% , CAS No.1805518-67-5

CAS: 1805518-67-5 Cat. No.: B1031836 Molecular Weight: 225.443 EC Number: 890-426-0 PubChem CID: 91658847

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1Cl)F)Br)O
• IUPAC Name: 3-bromo-5-chloro-4-fluorophenol
• InChIKey: YBLPEACXXWQZDV-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrClFO/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
• Isomeric SMILES: C1=C(C=C(C(=C1Cl)F)Br)O
• PubChem CID: 91658847
• Molecular Weight: 225.443

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 P-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: P-fluorophenols
• Alternative Parents: M-chlorophenols M-bromophenols Fluorobenzenes Chlorobenzenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Aryl bromides Organooxygen compounds Organofluorides Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-fluorophenol - 3-bromophenol - 3-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organochloride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-fluorophenols. These are fluorophenols carrying a iodine at the C4 position of the 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

Chemical and Physical Properties

• Molecular Weight: 225.440 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 223.904 Da
• Monoisotopic Mass: 223.904 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• 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