5-Chloro-4-fluoro-2-hydroxybenzonitrile - ≥95% , CAS No.1691192-63-8

CAS: 1691192-63-8 Cat. No.: C1263351 Molecular Weight: 171.55

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Cl)F)O)C#N
• IUPAC Name: 5-chloro-4-fluoro-2-hydroxybenzonitrile
• InChIKey: LSXOYSYTODWLCE-UHFFFAOYSA-N
• INCHI: 1S/C7H3ClFNO/c8-5-1-4(3-10)7(11)2-6(5)9/h1-2,11H
• Molecular Weight: 171.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: P-chlorophenols M-fluorophenols Fluorobenzenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 4-halophenol - 3-halophenol - 3-fluorophenol - 4-chlorophenol - Chlorobenzene - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl fluoride - Aryl chloride - Nitrile - Carbonitrile - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 171.550 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 170.989 Da
• Monoisotopic Mass: 170.989 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 190.000
• 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