5-chloro-3-phenyl-1,2-oxazole

• ChemBase ID: 294864
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: Clc1cc(c2ccccc2)no1
• Canonical SMILES: Clc1onc(c1)c1ccccc1
• InChI: InChI=1S/C9H6ClNO/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: KWVZAEKGUQQYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 5-chloro-3-phenyl-1,2-oxazole
• Synonyms: 5-Chloro-3-phenylisoxazole

Database IDs

• CAS Number: 3356-89-6
• MDL Number: MFCD00046079
• PubChem SID: 180680395
• PubChem CID: 326080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6899219
• LogD (pH = 7.4): 2.6899223
• Log P: 2.6899223
• Molar Refractivity: 47.0701 cm^3
• Polarizability: 19.233566 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%