5-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole , CAS No.344276-52-4

CAS: 344276-52-4 Cat. No.: D1251841 Molecular Weight: 281.31 PubChem CID: 1483781

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C4OCCO4
• IUPAC Name: 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole
• InChIKey: KHYTZRINWYIBRO-UHFFFAOYSA-N
• INCHI: 1S/C17H15NO3/c1-11-2-4-12(5-3-11)16-14-10-13(17-19-8-9-20-17)6-7-15(14)18-21-16/h2-7,10,17H,8-9H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C4OCCO4
• PubChem CID: 1483781
• Molecular Weight: 281.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Isoxazoles Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Toluene - Meta-dioxolane - Azole - Isoxazole - Heteroaromatic compound - Acetal - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

Chemical and Physical Properties

• Molecular Weight: 281.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 281.105 Da
• Monoisotopic Mass: 281.105 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 350.000
• 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