3,6-Dichloro-2-fluorophenol - ≥97% , CAS No.916420-67-2

CAS: 916420-67-2 Cat. No.: D1335557 Summenformel: C₆H₃Cl₂FO Molekulargewicht: 180.99 PubChem CID: 46737553

GRADE & PURITY ≥97%

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Room temperature

Shipped In

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Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C(=C1Cl)O)F)Cl
• IUPAC Name: 3,6-dichloro-2-fluorophenol
• InChIKey: BBXJSLMPYFSGER-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl2FO/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
• Isomere SMILES: C1=CC(=C(C(=C1Cl)O)F)Cl
• PubChem CID: 46737553
• Molekulargewicht: 180.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: O-fluorophenols O-chlorophenols M-chlorophenols Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids Aryl fluorides Aryl chlorides Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,4-dichlorobenzene - 3-halophenol - 2-halophenol - 3-chlorophenol - 2-chlorophenol - 2-fluorophenol - Fluorobenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Aryl halide - Aryl fluoride - Aryl chloride - Organochloride - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 180.990 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 179.954 Da
• Monoisotopic Mass: 179.954 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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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