4-(2,4-Dichlorophenyl)-2-fluorophenol - ≥97% , CAS No.1261891-04-6

CAS: 1261891-04-6 Cat. No.: D1253545 Formule: C₁₂H₇Cl₂FO Poids moléculaire: 257.09 PubChem CID: 53219616

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)F)O
• IUPAC Name: 4-(2,4-dichlorophenyl)-2-fluorophenol
• InChIKey: PBUGWWVOYDZJLV-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl2FO/c13-8-2-3-9(10(14)6-8)7-1-4-12(16)11(15)5-7/h1-6,16H
• Isomères SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)F)O
• PubChem CID: 53219616
• Poids moléculaire: 257.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: O-fluorophenols Dichlorobenzenes Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - 1,3-dichlorobenzene - 2-halophenol - 2-fluorophenol - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Aryl chloride - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 257.079 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 255.986 Da
• Monoisotopic Mass: 255.986 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 239.000
• 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