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

• ChemBase ID: 796114
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: o1cnc(c1)c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)c1cocn1
• InChI: InChI=1S/C9H5ClN2O3/c10-7-2-1-6(3-9(7)12(13)14)8-4-15-5-11-8/h1-5H
• InChIKey: FVOQAGLWHHWEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916051-60-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4922414
• LogD (pH = 7.4): 2.4922419
• Log P: 2.4922419
• Molar Refractivity: 52.6569 cm^3
• Polarizability: 21.083216 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%