4-Amino-2-chloro-5-fluorophenol - ≥97% , CAS No.524955-76-8

CAS: 524955-76-8 Cat. No.: A1021101 Molecular Weight: 161.56 EC Number: 844-084-4 PubChem CID: 23105215

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Cl)O)F)N
• IUPAC Name: 4-amino-2-chloro-5-fluorophenol
• InChIKey: ZWUMTSUDDKDGNV-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClFNO/c7-3-1-5(9)4(8)2-6(3)10/h1-2,10H,9H2
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)O)F)N
• PubChem CID: 23105215
• Molecular Weight: 161.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 O-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: O-chlorophenols
• Alternative Parents: p-Aminophenols M-fluorophenols Aniline and substituted anilines Fluorobenzenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-aminophenol - Aniline or substituted anilines - 2-chlorophenol - 3-fluorophenol - Aminophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 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: 161.560 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 161.004 Da
• Monoisotopic Mass: 161.004 Da
• Topological Polar Surface Area: 46.300 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