4-(3-Cyanophenyl)-2-fluorophenol - ≥97% , CAS No.1261978-55-5

CAS: 1261978-55-5 Cat. No.: C1243449 Formula: C₁₃H₈FNO Peso molecolare: 213.21

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC(=C1)C2=CC(=C(C=C2)O)F)C#N
• IUPAC Name: 3-(3-fluoro-4-hydroxyphenyl)benzonitrile
• InChIKey: PTNAUPLYUSSPKH-UHFFFAOYSA-N
• INCHI: 1S/C13H8FNO/c14-12-7-11(4-5-13(12)16)10-3-1-2-9(6-10)8-15/h1-7,16H
• Peso molecolare: 213.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: O-fluorophenols Benzonitriles Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzonitrile - 2-halophenol - 2-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Phenol - Halobenzene - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 213.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 213.059 Da
• Monoisotopic Mass: 213.059 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 285.000
• 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