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

• ChemBase ID: 272114
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: n1c(occ1C=O)c1ccccc1
• Canonical SMILES: O=Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C10H7NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: SMJNJCYAIKTNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-phenyl-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-phenyl-1,3-oxazole-4-carbaldehyde

Database IDs

• CAS Number: 20771-08-8
• MDL Number: MFCD06738551
• PubChem SID: 164328024
• PubChem CID: 15555141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.326953
• LogD (pH = 7.4): 2.326953
• Log P: 2.326953
• Molar Refractivity: 58.0678 cm^3
• Polarizability: 18.485516 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%; 98%