2-(4-methylphenyl)-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 285104
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(occ1C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1coc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)11-12-10(6-13)7-14-11/h2-7H,1H3
• InChIKey: XRPKQTYCDAGMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-(4-methylphenyl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-(4-methylphenyl)-1,3-oxazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06738555
• PubChem SID: 180670635
• PubChem CID: 15555142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8403742
• LogD (pH = 7.4): 2.8403742
• Log P: 2.8403742
• Molar Refractivity: 63.109 cm^3
• Polarizability: 20.248505 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.341

Product Information

• Purity: 95%