2-[5-(4-Methylphenyl)-1,3-oxazol-2-yl]benzoic acid - ≥95% , CAS No.88877-88-7

CAS: 88877-88-7 Cat. No.: M1310058 Molecular Weight: 279.29 EC Number: 820-069-8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3C(=O)O
• IUPAC Name: 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoic acid
• InChIKey: QHDXXCCWUXBCLN-UHFFFAOYSA-N
• INCHI: 1S/C17H13NO3/c1-11-6-8-12(9-7-11)15-10-18-16(21-15)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3,(H,19,20)
• Molecular Weight: 279.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Benzoic acids Benzoyl derivatives Toluenes 2,5-disubstituted oxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 2,5-disubstituted 1,3-oxazole - Toluene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl 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: 279.290 g/mol
• XLogP3: 3.600
• 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: 365.000
• 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