3-(3-methylphenyl)-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 799308
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: o1nc(cc1C=O)c1cc(ccc1)C
• Canonical SMILES: O=Cc1onc(c1)c1cccc(c1)C
• InChI: InChI=1S/C11H9NO2/c1-8-3-2-4-9(5-8)11-6-10(7-13)14-12-11/h2-7H,1H3
• InChIKey: DXQBKEWQAXECRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(3-methylphenyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-m-Tolyl-isoxazole-5-carbaldehyde

Database IDs

• CAS Number: 885273-54-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5167916
• LogD (pH = 7.4): 2.5167918
• Log P: 2.5167918
• Molar Refractivity: 53.7669 cm^3
• Polarizability: 20.93342 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%