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

• ChemBase ID: 815717
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: o1c(nc(c1)c1ccccc1)Cl
• Canonical SMILES: Clc1occ(n1)c1ccccc1
• InChI: InChI=1S/C9H6ClNO/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: WZZRJXYIRGYIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 445470-08-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8622272
• LogD (pH = 7.4): 2.8622272
• Log P: 2.8622272
• Molar Refractivity: 46.5575 cm^3
• Polarizability: 19.276562 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%