5-(1,3-Dioxan-2-yl)-2-fluorobenzonitrile , CAS No.218301-23-6

CAS: 218301-23-6 Cat. No.: D1277779 Molecular Weight: 207.21 PubChem CID: 66545211

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COC(OC1)C2=CC(=C(C=C2)F)C#N
• IUPAC Name: 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile
• InChIKey: GSWHWJOQQXLUGU-UHFFFAOYSA-N
• INCHI: 1S/C11H10FNO2/c12-10-3-2-8(6-9(10)7-13)11-14-4-1-5-15-11/h2-3,6,11H,1,4-5H2
• Isomeric SMILES: C1COC(OC1)C2=CC(=C(C=C2)F)C#N
• PubChem CID: 66545211
• Molecular Weight: 207.21

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: Fluorobenzenes Aryl fluorides 1,3-dioxanes Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Fluorobenzene - Halobenzene - Meta-dioxane - Aryl fluoride - Aryl halide - Acetal - Oxacycle - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic 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

• Melt Point(°C): 45-47°
• Molecular Weight: 207.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 207.07 Da
• Monoisotopic Mass: 207.07 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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