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

• ChemBase ID: 274269
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: [N+](=O)(c1ccc(c2ncc(o2)CO)cc1)[O-]
• Canonical SMILES: OCc1cnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O4/c13-6-9-5-11-10(16-9)7-1-3-8(4-2-7)12(14)15/h1-5,13H,6H2
• InChIKey: FASWZHQOPDYKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381861
• PubChem SID: 164330179
• PubChem CID: 54593106

CALCULATED PROPERTIES

• Acid pKa: 13.4550905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0325418
• LogD (pH = 7.4): 1.0325426
• Log P: 1.032543
• Molar Refractivity: 65.8871 cm^3
• Polarizability: 20.972456 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%