(2E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid - ≥97% , CAS No.344276-77-3

CAS: 344276-77-3 Cat. No.: E1002511 Peso molecular: 279.29 PubChem CID: 5399177

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C=CC(=O)O
• IUPAC Name: (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
• InChIKey: YPDPEHKRYOMXIP-WEVVVXLNSA-N
• INCHI: 1S/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b9-5+
• Isómeros SMILES: CC1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)/C=C/C(=O)O
• PubChem CID: 5399177
• Peso molecular: 279.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Toluenes Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Styrene - Toluene - Azole - Isoxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 279.290 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 279.09 Da
• Monoisotopic Mass: 279.09 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 401.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1