2-chloro-5-(4-nitrophenyl)-1,3-oxazole

• ChemBase ID: 813742
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: o1c(ncc1c1ccc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ncc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H5ClN2O3/c10-9-11-5-8(15-9)6-1-3-7(4-2-6)12(13)14/h1-5H
• InChIKey: WLFGYNNXMVHJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 2-chloro-5-(4-nitrophenyl)-1,3-oxazole
• Synonyms: 2-chloro-5-(4-nitrophenyl)oxazole

Database IDs

• CAS Number: 1060816-29-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3363621
• LogD (pH = 7.4): 2.3363621
• Log P: 2.3363621
• Molar Refractivity: 53.1275 cm^3
• Polarizability: 21.19529 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%