(1,2-oxazol-4-yl)methanol

• ChemBase ID: 811133
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: o1ncc(c1)CO
• Canonical SMILES: OCc1conc1
• InChI: InChI=1S/C4H5NO2/c6-2-4-1-5-7-3-4/h1,3,6H,2H2
• InChIKey: YUXAURUEOIQGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-oxazol-4-yl)methanol
• IUPAC Traditional name: 1,2-oxazol-4-ylmethanol
• Synonyms: 4-HYDROXYMETHYL-ISOXAZOLE

Database IDs

• CAS Number: 102790-36-3

CALCULATED PROPERTIES

• Acid pKa: 13.871425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42955875
• LogD (pH = 7.4): -0.4295587
• Log P: -0.42955855
• Molar Refractivity: 24.3159 cm^3
• Polarizability: 8.853733 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%