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

• ChemBase ID: 799300
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: o1nc(cc1C=O)c1cc(ccc1)Cl
• Canonical SMILES: O=Cc1onc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H6ClNO2/c11-8-3-1-2-7(4-8)10-5-9(6-13)14-12-10/h1-6H
• InChIKey: TZCHLLPQCIJQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(3-chlorophenyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(3-Chloro-phenyl)-isoxazole-5-carbaldehyde

Database IDs

• CAS Number: 869496-60-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.607415
• LogD (pH = 7.4): 2.607415
• Log P: 2.607415
• Molar Refractivity: 53.5305 cm^3
• Polarizability: 21.036633 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%