5-Amino-2-fluoro-4-hydroxybenzonitrile - ≥95% , CAS No.388091-38-1

CAS: 388091-38-1 Cat. No.: A1320337 Molecular Weight: 152.13

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(=C1N)O)F)C#N
• IUPAC Name: 5-amino-2-fluoro-4-hydroxybenzonitrile
• InChIKey: HCWFDMJNYDNDOB-UHFFFAOYSA-N
• INCHI: 1S/C7H5FN2O/c8-5-2-7(11)6(10)1-4(5)3-9/h1-2,11H,10H2
• Molecular Weight: 152.13

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: o-Aminophenols M-fluorophenols Aniline and substituted anilines Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Nitriles Primary amines Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - O-aminophenol - Benzonitrile - 3-halophenol - 3-fluorophenol - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organonitrogen compound - Organofluoride - Organohalogen compound - Cyanide - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Primary amine - 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: 152.130 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 152.039 Da
• Monoisotopic Mass: 152.039 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 188.000
• 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