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

• ChemBase ID: 810941
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: C(O)c1nc(oc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCc1coc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c13-5-8-6-16-10(11-8)7-1-3-9(4-2-7)12(14)15/h1-4,6,13H,5H2
• InChIKey: AKLVFZDAFAQUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36841-50-6

CALCULATED PROPERTIES

• Acid pKa: 13.720457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1940134
• LogD (pH = 7.4): 1.1940136
• Log P: 1.1940137
• Molar Refractivity: 64.4832 cm^3
• Polarizability: 20.972387 Å^3
• Polar Surface Area: 89.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%