4-Amino-5-fluoro-2-methoxybenzonitrile - ≥95% , CAS No.247071-37-0

CAS: 247071-37-0 Cat. No.: A1008332 Molecular Weight: 166.150 EC Number: 892-820-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1C#N)F)N
• IUPAC Name: 4-amino-5-fluoro-2-methoxybenzonitrile
• InChIKey: NTDRONIICFXXIB-UHFFFAOYSA-N
• INCHI: 1S/C8H7FN2O/c1-12-8-3-7(11)6(9)2-5(8)4-10/h2-3H,11H2,1H3
• Molecular Weight: 166.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Benzonitriles Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Nitriles Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Nitrile - Carbonitrile - Ether - Organohalogen compound - Primary amine - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Amine - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on 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: 166.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.054 Da
• Monoisotopic Mass: 166.054 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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