[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 810898
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: C(O)c1onc(c1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCc1onc(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c13-6-9-5-10(11-16-9)7-1-3-8(4-2-7)12(14)15/h1-5,13H,6H2
• InChIKey: CQRBUCNIAWIELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(4-nitrophenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(4-NITRO-PHENYL)-ISOXAZOL-5-YL]-METHANOL

Database IDs

• CAS Number: 605663-76-1

CALCULATED PROPERTIES

• Acid pKa: 13.309499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4635023
• LogD (pH = 7.4): 1.4635019
• Log P: 1.4635024
• Molar Refractivity: 55.2781 cm^3
• Polarizability: 21.616459 Å^3
• Polar Surface Area: 89.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%