5-methyl-2-phenyl-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 92561
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(c2ccccc2)oc(c1C=O)C
• Canonical SMILES: O=Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C11H9NO2/c1-8-10(7-13)12-11(14-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: JEXONSMPSXTJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-2-phenyl-1,3-oxazole-4-carbaldehyde
• Synonyms: 5-methyl-2-phenyl-1,3-oxazole-4-carbaldehyde; 5-Methyl-2-phenyl-1,3-oxazole-4-carboxaldehyde 97%

Database IDs

• CAS Number: 70170-23-9
• MDL Number: MFCD08435848
• PubChem SID: 162079259
• PubChem CID: 12471041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5265138
• LogD (pH = 7.4): 2.5265143
• Log P: 2.5265143
• Molar Refractivity: 63.2175 cm^3
• Polarizability: 20.24928 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88.5°C

Product Information

• Purity: 97%