(1,2-oxazol-5-yl)methanol

• ChemBase ID: 798478
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: o1nccc1CO
• Canonical SMILES: OCc1ccno1
• InChI: InChI=1S/C4H5NO2/c6-3-4-1-2-5-7-4/h1-2,6H,3H2
• InChIKey: QOOSRUMHBCVQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-oxazol-5-yl)methanol
• IUPAC Traditional name: 1,2-oxazol-5-ylmethanol
• Synonyms: 5-(hydroxymethyl)isoxazole; isoxazol-5-ylmethanol

Database IDs

• CAS Number: 98019-60-4

CALCULATED PROPERTIES

• Acid pKa: 13.353885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5095577
• LogD (pH = 7.4): -0.5095579
• Log P: -0.5095574
• Molar Refractivity: 24.1934 cm^3
• Polarizability: 8.85468 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 97%; 98%