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

• ChemBase ID: 810930
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: o1c(nc(c1)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1coc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H6ClNO2/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-6H
• InChIKey: DAPDSKOSYPXVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-(4-CHLORO-PHENYL)-OXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 59398-91-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9309976
• LogD (pH = 7.4): 2.9309976
• Log P: 2.9309976
• Molar Refractivity: 62.8726 cm^3
• Polarizability: 20.379501 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%